mirror of https://gitlab.com/QEF/q-e.git
6931 lines
253 KiB
Plaintext
6931 lines
253 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10:38
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI & OpenMP), running on 8 processor cores
|
|
Number of MPI processes: 4
|
|
Threads/MPI process: 2
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 63 63 22 4920 4920 1053
|
|
Max 64 64 23 4924 4924 1065
|
|
Sum 255 255 91 19689 19689 4231
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 5.0000 a.u.
|
|
unit-cell volume = 675.0316 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 36.0000 Ry
|
|
charge density cutoff = 144.0000 Ry
|
|
convergence threshold = 1.0E-08
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
nstep = 50
|
|
|
|
|
|
Effective Screening Medium Method
|
|
=================================
|
|
Boundary Conditions: Vacuum-Slab-Vacuum
|
|
grid points for fit at edges = 4
|
|
|
|
|
|
celldm(1)= 4.999998 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.450000 0.893029 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 6.047126 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.503903 -0.000000 )
|
|
b(2) = ( 0.000000 1.119784 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.165368 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
|
|
MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 721 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01070 C ( 1.00)
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
|
|
|
|
number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
|
|
k( 2) = ( 0.0000000 0.0933154 0.0000000), wk = 0.0277778
|
|
k( 3) = ( 0.0000000 0.1866307 0.0000000), wk = 0.0277778
|
|
k( 4) = ( 0.0000000 0.2799461 0.0000000), wk = 0.0277778
|
|
k( 5) = ( 0.0000000 0.3732615 0.0000000), wk = 0.0277778
|
|
k( 6) = ( 0.0000000 0.4665769 0.0000000), wk = 0.0277778
|
|
k( 7) = ( 0.0000000 -0.5598922 0.0000000), wk = 0.0138889
|
|
k( 8) = ( 0.0833333 0.0419919 0.0000000), wk = 0.0277778
|
|
k( 9) = ( 0.0833333 0.1353073 0.0000000), wk = 0.0277778
|
|
k( 10) = ( 0.0833333 0.2286227 0.0000000), wk = 0.0277778
|
|
k( 11) = ( 0.0833333 0.3219380 0.0000000), wk = 0.0277778
|
|
k( 12) = ( 0.0833333 0.4152534 0.0000000), wk = 0.0277778
|
|
k( 13) = ( 0.0833333 0.5085688 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.0833333 -0.5179003 0.0000000), wk = 0.0277778
|
|
k( 15) = ( 0.0833333 -0.4245849 0.0000000), wk = 0.0277778
|
|
k( 16) = ( 0.0833333 -0.3312696 0.0000000), wk = 0.0277778
|
|
k( 17) = ( 0.0833333 -0.2379542 0.0000000), wk = 0.0277778
|
|
k( 18) = ( 0.0833333 -0.1446388 0.0000000), wk = 0.0277778
|
|
k( 19) = ( 0.0833333 -0.0513235 0.0000000), wk = 0.0277778
|
|
k( 20) = ( 0.1666667 0.0839838 0.0000000), wk = 0.0277778
|
|
k( 21) = ( 0.1666667 0.1772992 0.0000000), wk = 0.0277778
|
|
k( 22) = ( 0.1666667 0.2706146 0.0000000), wk = 0.0277778
|
|
k( 23) = ( 0.1666667 0.3639300 0.0000000), wk = 0.0277778
|
|
k( 24) = ( 0.1666667 0.4572453 0.0000000), wk = 0.0277778
|
|
k( 25) = ( 0.1666667 0.5505607 0.0000000), wk = 0.0277778
|
|
k( 26) = ( 0.1666667 -0.4759084 0.0000000), wk = 0.0277778
|
|
k( 27) = ( 0.1666667 -0.3825930 0.0000000), wk = 0.0277778
|
|
k( 28) = ( 0.1666667 -0.2892777 0.0000000), wk = 0.0277778
|
|
k( 29) = ( 0.1666667 -0.1959623 0.0000000), wk = 0.0277778
|
|
k( 30) = ( 0.1666667 -0.1026469 0.0000000), wk = 0.0277778
|
|
k( 31) = ( 0.1666667 -0.0093315 0.0000000), wk = 0.0277778
|
|
k( 32) = ( 0.2500000 0.1259758 0.0000000), wk = 0.0277778
|
|
k( 33) = ( 0.2500000 0.2192911 0.0000000), wk = 0.0277778
|
|
k( 34) = ( 0.2500000 0.3126065 0.0000000), wk = 0.0277778
|
|
k( 35) = ( 0.2500000 0.4059219 0.0000000), wk = 0.0277778
|
|
k( 36) = ( 0.2500000 0.4992372 0.0000000), wk = 0.0277778
|
|
k( 37) = ( 0.2500000 0.5925526 0.0000000), wk = 0.0277778
|
|
k( 38) = ( 0.2500000 -0.4339165 0.0000000), wk = 0.0277778
|
|
k( 39) = ( 0.2500000 -0.3406011 0.0000000), wk = 0.0277778
|
|
k( 40) = ( 0.2500000 -0.2472857 0.0000000), wk = 0.0277778
|
|
k( 41) = ( 0.2500000 -0.1539704 0.0000000), wk = 0.0277778
|
|
k( 42) = ( 0.2500000 -0.0606550 0.0000000), wk = 0.0277778
|
|
k( 43) = ( 0.2500000 0.0326604 0.0000000), wk = 0.0277778
|
|
k( 44) = ( 0.3333333 0.1679677 0.0000000), wk = 0.0277778
|
|
k( 45) = ( 0.3333333 0.2612830 0.0000000), wk = 0.0277778
|
|
k( 46) = ( 0.3333333 0.3545984 0.0000000), wk = 0.0277778
|
|
k( 47) = ( 0.3333333 0.4479138 0.0000000), wk = 0.0277778
|
|
k( 48) = ( 0.3333333 0.5412292 0.0000000), wk = 0.0277778
|
|
k( 49) = ( 0.3333333 0.6345445 0.0000000), wk = 0.0277778
|
|
k( 50) = ( 0.3333333 -0.3919246 0.0000000), wk = 0.0277778
|
|
k( 51) = ( 0.3333333 -0.2986092 0.0000000), wk = 0.0277778
|
|
k( 52) = ( 0.3333333 -0.2052938 0.0000000), wk = 0.0277778
|
|
k( 53) = ( 0.3333333 -0.1119784 0.0000000), wk = 0.0277778
|
|
k( 54) = ( 0.3333333 -0.0186631 0.0000000), wk = 0.0277778
|
|
k( 55) = ( 0.3333333 0.0746523 0.0000000), wk = 0.0277778
|
|
k( 56) = ( 0.4166667 0.2099596 0.0000000), wk = 0.0277778
|
|
k( 57) = ( 0.4166667 0.3032750 0.0000000), wk = 0.0277778
|
|
k( 58) = ( 0.4166667 0.3965903 0.0000000), wk = 0.0277778
|
|
k( 59) = ( 0.4166667 0.4899057 0.0000000), wk = 0.0277778
|
|
k( 60) = ( 0.4166667 0.5832211 0.0000000), wk = 0.0277778
|
|
k( 61) = ( 0.4166667 0.6765364 0.0000000), wk = 0.0277778
|
|
k( 62) = ( 0.4166667 -0.3499326 0.0000000), wk = 0.0277778
|
|
k( 63) = ( 0.4166667 -0.2566173 0.0000000), wk = 0.0277778
|
|
k( 64) = ( 0.4166667 -0.1633019 0.0000000), wk = 0.0277778
|
|
k( 65) = ( 0.4166667 -0.0699865 0.0000000), wk = 0.0277778
|
|
k( 66) = ( 0.4166667 0.0233288 0.0000000), wk = 0.0277778
|
|
k( 67) = ( 0.4166667 0.1166442 0.0000000), wk = 0.0277778
|
|
k( 68) = ( -0.5000000 -0.2519515 0.0000000), wk = 0.0138889
|
|
k( 69) = ( -0.5000000 -0.1586361 0.0000000), wk = 0.0277778
|
|
k( 70) = ( -0.5000000 -0.0653208 0.0000000), wk = 0.0277778
|
|
k( 71) = ( -0.5000000 0.0279946 0.0000000), wk = 0.0277778
|
|
k( 72) = ( -0.5000000 0.1213100 0.0000000), wk = 0.0277778
|
|
k( 73) = ( -0.5000000 0.2146254 0.0000000), wk = 0.0277778
|
|
k( 74) = ( -0.5000000 -0.8118437 0.0000000), wk = 0.0138889
|
|
|
|
Dense grid: 19689 G-vectors FFT dimensions: ( 20, 20, 120)
|
|
|
|
Estimated max dynamical RAM per process > 9.21MB
|
|
|
|
Estimated total allocated dynamical RAM > 36.84MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.000142
|
|
|
|
starting charge 7.99993, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 1.423E-04 0.000E+00
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 9.7
|
|
|
|
negative rho (up, down): 3.624E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -22.74192960 Ry
|
|
Harris-Foulkes estimate = -22.79397166 Ry
|
|
estimated scf accuracy < 0.09226467 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-03, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 4.837E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -22.75741266 Ry
|
|
Harris-Foulkes estimate = -22.75819232 Ry
|
|
estimated scf accuracy < 0.00220438 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.76E-05, avg # of iterations = 19.5
|
|
|
|
negative rho (up, down): 5.891E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
total energy = -22.76081155 Ry
|
|
Harris-Foulkes estimate = -22.76111250 Ry
|
|
estimated scf accuracy < 0.00052542 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.57E-06, avg # of iterations = 18.6
|
|
|
|
negative rho (up, down): 6.163E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 18.0 secs
|
|
|
|
total energy = -22.76092694 Ry
|
|
Harris-Foulkes estimate = -22.76104118 Ry
|
|
estimated scf accuracy < 0.00018529 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.32E-06, avg # of iterations = 15.4
|
|
|
|
negative rho (up, down): 6.248E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
|
|
total energy = -22.76094767 Ry
|
|
Harris-Foulkes estimate = -22.76095229 Ry
|
|
estimated scf accuracy < 0.00000636 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.95E-08, avg # of iterations = 10.6
|
|
|
|
negative rho (up, down): 6.269E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 25.1 secs
|
|
|
|
total energy = -22.76095745 Ry
|
|
Harris-Foulkes estimate = -22.76095813 Ry
|
|
estimated scf accuracy < 0.00000204 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.54E-08, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 6.284E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 27.1 secs
|
|
|
|
total energy = -22.76095719 Ry
|
|
Harris-Foulkes estimate = -22.76095763 Ry
|
|
estimated scf accuracy < 0.00000083 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.03E-08, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 6.297E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 29.1 secs
|
|
|
|
total energy = -22.76095732 Ry
|
|
Harris-Foulkes estimate = -22.76095737 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.42E-10, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 6.300E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-22.5973 -11.2683 -9.3879 -6.9496 -1.1366 -0.6766 -0.2849 -0.0886
|
|
|
|
k = 0.0000 0.0933 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.4643 -11.1122 -9.8700 -7.3174 -0.9597 -0.3655 -0.1023 0.0981
|
|
|
|
k = 0.0000 0.1866 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.0670 -11.1159 -10.6484 -8.1153 -0.4219 0.1971 0.4447 0.6566
|
|
|
|
k = 0.0000 0.2799 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-21.4121 -12.7545 -9.8922 -8.9330 0.3296 0.3886 0.5583 1.3695
|
|
|
|
k = 0.0000 0.3733 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-20.5151 -14.4962 -9.5809 -8.8828 -1.4629 0.4101 1.7561 2.6320
|
|
|
|
k = 0.0000 0.4666 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.4236 -16.1412 -9.9881 -7.7453 -3.1408 0.3012 3.3535 4.2404
|
|
|
|
k = 0.0000-0.5599 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.5782 -17.1781 -10.1264 -7.0601 -4.0175 0.2522 5.2179 5.2634
|
|
|
|
k = 0.0833 0.0420 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.4643 -11.1221 -9.5467 -7.7765 -0.9629 -0.1045 -0.0959 0.1065
|
|
|
|
k = 0.0833 0.1353 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.2133 -10.8384 -10.2439 -8.5598 -0.6236 0.2405 0.3782 0.5086
|
|
|
|
k = 0.0833 0.2286 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-21.7020 -11.6659 -10.2537 -9.3607 0.0748 0.9489 0.9849 1.1899
|
|
|
|
k = 0.0833 0.3219 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-20.9411 -13.3891 -10.0135 -9.3907 -0.4610 1.0142 1.3112 2.0139
|
|
|
|
k = 0.0833 0.4153 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.9557 -15.1282 -10.4497 -8.3083 -2.2079 1.0364 2.5907 3.4216
|
|
|
|
k = 0.0833 0.5086 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-18.8504 -16.6612 -10.6293 -7.2270 -3.6857 0.8931 4.3137 5.1194
|
|
|
|
k = 0.0833-0.5179 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-18.7186 -16.8534 -10.5305 -7.0837 -3.8795 0.8124 4.4958 5.3732
|
|
|
|
k = 0.0833-0.4246 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-19.8211 -15.4503 -10.1469 -8.0993 -2.5582 0.7990 2.7308 3.6231
|
|
|
|
k = 0.0833-0.3313 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-20.8386 -13.8226 -9.4928 -9.2131 -0.8396 0.7472 1.2844 2.1681
|
|
|
|
k = 0.0833-0.2380 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-21.6307 -12.2098 -10.1238 -8.6380 0.1801 0.4425 0.8222 1.0974
|
|
|
|
k = 0.0833-0.1446 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.1714 -10.7895 -10.7600 -7.8015 -0.5575 -0.1118 0.3005 0.5039
|
|
|
|
k = 0.0833-0.0513 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.4505 -11.0959 -9.7950 -7.4220 -0.9391 -0.3415 -0.0837 0.1154
|
|
|
|
k = 0.1667 0.0840 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.0686 -10.6912 -9.9550 -9.5512 -0.4216 0.4302 0.5880 0.6992
|
|
|
|
k = 0.1667 0.1773 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-21.7046 -10.7865 -10.3700 -10.2897 0.0783 0.9038 1.0572 1.2189
|
|
|
|
k = 0.1667 0.2706 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-21.0887 -12.2706 -11.0465 -9.5998 0.1131 0.9345 1.8011 1.9581
|
|
|
|
k = 0.1667 0.3639 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.2386 -13.9561 -11.5502 -8.6533 -1.4039 2.0642 2.6170 2.9802
|
|
|
|
k = 0.1667 0.4572 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.1985 -15.6076 -11.8030 -7.5332 -2.9804 2.3755 3.7983 4.4116
|
|
|
|
k = 0.1667 0.5506 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2477 -16.8604 -11.7670 -6.6254 -4.1195 2.2036 5.5497 5.8995
|
|
|
|
k = 0.1667-0.4759 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.8910 -16.1983 -11.4185 -7.0977 -3.5952 1.9843 4.0730 4.8890
|
|
|
|
k = 0.1667-0.3826 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-19.9916 -14.7989 -10.7532 -8.2385 -2.1221 1.5867 2.4591 3.3427
|
|
|
|
k = 0.1667-0.2893 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-20.9102 -13.3713 -9.8348 -9.2779 -0.5309 0.8061 1.1761 2.2727
|
|
|
|
k = 0.1667-0.1960 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-21.5891 -12.0353 -10.0733 -8.9116 -0.0076 0.2386 0.9063 1.1249
|
|
|
|
k = 0.1667-0.1026 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-22.0119 -10.8765 -10.5829 -8.4597 -0.3445 -0.1354 0.5168 0.7267
|
|
|
|
k = 0.1667-0.0093 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.1721 -10.7903 -10.0781 -8.7593 -0.5625 0.2930 0.4595 0.5460
|
|
|
|
k = 0.2500 0.1260 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-21.4228 -11.5809 -10.4192 -10.0033 0.4646 0.7157 0.7360 1.4546
|
|
|
|
k = 0.2500 0.2193 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-20.9582 -12.4071 -11.1816 -9.5074 -0.0491 1.0599 1.2809 2.0360
|
|
|
|
k = 0.2500 0.3126 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.2596 -13.2119 -12.3578 -8.7461 -1.1319 2.1071 2.5706 2.9806
|
|
|
|
k = 0.2500 0.4059 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.3594 -14.4561 -13.0450 -7.7590 -2.4109 3.3042 4.0165 4.1117
|
|
|
|
k = 0.2500 0.4992 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3389 -15.9213 -13.1420 -6.6417 -3.7613 3.6285 4.9246 5.4115
|
|
|
|
k = 0.2500 0.5926 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-17.8652 -16.6657 -12.8269 -6.0388 -4.4784 3.1079 5.3012 5.6647
|
|
|
|
k = 0.2500-0.4339 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-18.8922 -15.7234 -12.1114 -7.0110 -3.4467 2.1045 3.9963 4.7401
|
|
|
|
k = 0.2500-0.3406 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-19.9168 -14.6088 -11.0857 -8.1399 -2.0655 0.7888 2.5504 3.4143
|
|
|
|
k = 0.2500-0.2473 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-20.7255 -13.4980 -10.0548 -9.0722 -0.7121 -0.2831 1.4278 2.3021
|
|
|
|
k = 0.2500-0.1540 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-21.2876 -12.3928 -9.7427 -9.5219 -0.4850 0.4529 0.6552 1.5243
|
|
|
|
k = 0.2500-0.0607 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-21.5925 -11.3794 -10.1260 -9.7621 0.2253 0.4503 1.0363 1.2722
|
|
|
|
k = 0.2500 0.0327 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-21.6368 -10.8810 -10.2945 -10.2127 0.1809 0.9409 1.1832 1.2884
|
|
|
|
k = 0.3333 0.1680 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-20.5609 -13.5124 -10.8500 -9.1279 -0.7340 0.4996 1.7599 2.6484
|
|
|
|
k = 0.3333 0.2613 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.0312 -14.2134 -11.5306 -8.5960 -1.4807 1.0375 2.5786 3.4245
|
|
|
|
k = 0.3333 0.3546 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.3164 -14.6982 -12.7332 -7.8473 -2.3206 2.4944 3.7144 4.3677
|
|
|
|
k = 0.3333 0.4479 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.4885 -15.1470 -13.8251 -6.9283 -3.2853 4.1158 4.7765 4.9860
|
|
|
|
k = 0.3333 0.5412 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-17.6661 -16.1727 -13.8597 -5.8937 -4.4035 3.7600 4.8357 6.3295
|
|
|
|
k = 0.3333 0.6345 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.5965 -16.7044 -13.0961 -5.6222 -4.7752 2.3034 5.2443 5.7606
|
|
|
|
k = 0.3333-0.3919 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-18.6699 -15.9721 -11.9766 -6.7862 -3.6298 0.6670 4.2816 5.0034
|
|
|
|
k = 0.3333-0.2986 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-19.5943 -15.1067 -10.8938 -7.8055 -2.4620 -0.5966 2.9994 3.8577
|
|
|
|
k = 0.3333-0.2053 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-20.2889 -14.1257 -10.3423 -8.6066 -1.3387 -0.9289 2.0413 2.9067
|
|
|
|
k = 0.3333-0.1120 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-20.7354 -13.0794 -10.5889 -9.1506 -0.4220 -0.0487 1.4345 2.2858
|
|
|
|
k = 0.3333-0.0187 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-20.9275 -12.2530 -11.1843 -9.4193 0.0145 1.1698 1.6542 2.0416
|
|
|
|
k = 0.3333 0.0747 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-20.8663 -12.6727 -10.9475 -9.4091 -0.1598 1.1444 1.2996 2.1806
|
|
|
|
k = 0.4167 0.2100 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.5990 -15.1461 -11.1377 -8.2490 -2.0800 0.3304 3.3634 4.2335
|
|
|
|
k = 0.4167 0.3033 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1464 -15.5731 -11.6885 -7.8399 -2.5439 0.9111 4.2889 5.0733
|
|
|
|
k = 0.4167 0.3966 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.6815 -15.5964 -12.7747 -7.3236 -2.9572 2.4536 5.1194 5.3378
|
|
|
|
k = 0.4167 0.4899 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2843 -15.4113 -13.7631 -6.7495 -3.4370 4.1264 4.6947 4.9161
|
|
|
|
k = 0.4167 0.5832 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.8946 -16.0863 -13.4584 -6.1709 -4.0805 2.5185 5.0191 5.9335
|
|
|
|
k = 0.4167 0.6765 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-17.4008 -17.2015 -12.3875 -5.8965 -4.5236 0.6639 5.6771 6.1733
|
|
|
|
k = 0.4167-0.3499 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.2192 -16.7350 -11.3454 -6.4788 -4.0312 -0.7655 4.9139 5.6441
|
|
|
|
k = 0.4167-0.2566 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.0350 -15.8861 -10.8451 -7.2631 -3.1406 -1.2435 3.8010 4.6329
|
|
|
|
k = 0.4167-0.1633 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-19.6185 -14.8829 -11.1608 -7.9113 -2.2128 -0.4794 3.0105 3.8196
|
|
|
|
k = 0.4167-0.0700 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-19.9588 -13.8622 -11.9408 -8.3428 -1.5157 1.2159 2.5731 3.3536
|
|
|
|
k = 0.4167 0.0233 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.0566 -13.6405 -12.0826 -8.5360 -1.3184 2.4607 2.5731 3.4619
|
|
|
|
k = 0.4167 0.1166 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-19.9255 -14.4215 -11.3823 -8.4959 -1.6008 0.9796 2.7437 3.6018
|
|
|
|
k =-0.5000-0.2520 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-19.0399 -15.9333 -11.2381 -7.8218 -2.6768 0.2659 5.0803 5.4508
|
|
|
|
k =-0.5000-0.1586 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.0790 -15.6745 -11.6377 -7.7893 -2.6039 0.8847 4.5052 5.2687
|
|
|
|
k =-0.5000-0.0653 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.1183 -15.0369 -12.5615 -7.6722 -2.4992 2.4874 4.0602 4.9681
|
|
|
|
k =-0.5000 0.0280 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.0366 -14.7006 -13.1226 -7.4321 -2.6382 2.8648 4.0695 4.6004
|
|
|
|
k =-0.5000 0.1213 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-18.7636 -15.5666 -12.3582 -7.0496 -3.1708 0.8487 4.3219 4.8329
|
|
|
|
k =-0.5000 0.2146 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.2724 -16.6238 -11.4247 -6.5799 -3.8802 -0.7295 4.9378 5.5610
|
|
|
|
k =-0.5000-0.8118 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-17.6436 -17.4564 -11.0137 -6.3063 -4.2616 -1.3539 5.8106 5.9427
|
|
|
|
the Fermi energy is -5.3420 ev
|
|
|
|
! total energy = -22.76095737 Ry
|
|
Harris-Foulkes estimate = -22.76095737 Ry
|
|
estimated scf accuracy < 5.9E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 39.24275678 Ry
|
|
hartree contribution = -19.23546571 Ry
|
|
xc contribution = -6.59178126 Ry
|
|
ewald contribution = -36.17669235 Ry
|
|
smearing contrib. (-TS) = 0.00022517 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.07441173 -0.03985735 0.00000000
|
|
atom 2 type 1 force = 0.07441173 0.03985735 0.00000000
|
|
|
|
Total force = 0.119379 Total SCF correction = 0.000013
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -102.58
|
|
-0.00087326 -0.00016767 0.00000000 -128.46 -24.67 0.00
|
|
-0.00016767 -0.00121864 0.00000000 -24.67 -179.27 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
BFGS Geometry Optimization
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
enthalpy new = -22.7609573667 Ry
|
|
|
|
new trust radius = 0.1598012075 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
new unit-cell volume = 640.16625 a.u.^3 ( 94.86285 Ang^3 )
|
|
density = 0.42049 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.588121559 -0.011090961 0.000000000
|
|
-1.174559251 2.295856271 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.038428924 -0.020283963 0.000000000
|
|
C 0.032025555 1.501346494 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000142
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000225
|
|
|
|
negative rho (up, down): 7.086E-04 0.000E+00
|
|
extrapolated charge 7.56430, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 32.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 7.230E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 42.5 secs
|
|
|
|
total energy = -22.74101355 Ry
|
|
Harris-Foulkes estimate = -20.23788558 Ry
|
|
estimated scf accuracy < 0.03490288 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.36E-04, avg # of iterations = 18.4
|
|
|
|
negative rho (up, down): 5.936E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 48.0 secs
|
|
|
|
total energy = -22.80746148 Ry
|
|
Harris-Foulkes estimate = -22.82028254 Ry
|
|
estimated scf accuracy < 0.02982682 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.73E-04, avg # of iterations = 7.4
|
|
|
|
negative rho (up, down): 4.973E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 50.3 secs
|
|
|
|
total energy = -22.80293946 Ry
|
|
Harris-Foulkes estimate = -22.80857334 Ry
|
|
estimated scf accuracy < 0.00900702 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-04, avg # of iterations = 4.6
|
|
|
|
negative rho (up, down): 4.820E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 52.7 secs
|
|
|
|
total energy = -22.80556447 Ry
|
|
Harris-Foulkes estimate = -22.80557135 Ry
|
|
estimated scf accuracy < 0.00003118 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.90E-07, avg # of iterations = 16.8
|
|
|
|
negative rho (up, down): 4.670E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 59.5 secs
|
|
|
|
total energy = -22.80582575 Ry
|
|
Harris-Foulkes estimate = -22.80582612 Ry
|
|
estimated scf accuracy < 0.00000341 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.27E-08, avg # of iterations = 7.9
|
|
|
|
negative rho (up, down): 4.597E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 62.3 secs
|
|
|
|
total energy = -22.80582609 Ry
|
|
Harris-Foulkes estimate = -22.80582691 Ry
|
|
estimated scf accuracy < 0.00000169 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.11E-08, avg # of iterations = 4.6
|
|
|
|
negative rho (up, down): 4.598E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 64.5 secs
|
|
|
|
total energy = -22.80582667 Ry
|
|
Harris-Foulkes estimate = -22.80582667 Ry
|
|
estimated scf accuracy < 0.00000025 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 4.598E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 66.5 secs
|
|
|
|
total energy = -22.80582673 Ry
|
|
Harris-Foulkes estimate = -22.80582674 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.598E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 68.1 secs
|
|
|
|
total energy = -22.80582676 Ry
|
|
Harris-Foulkes estimate = -22.80582673 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.600E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 69.6 secs
|
|
|
|
total energy = -22.80582686 Ry
|
|
Harris-Foulkes estimate = -22.80582676 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.600E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 71.2 secs
|
|
|
|
total energy = -22.80582681 Ry
|
|
Harris-Foulkes estimate = -22.80582686 Ry
|
|
estimated scf accuracy < 0.00000053 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.596E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 72.9 secs
|
|
|
|
total energy = -22.80582659 Ry
|
|
Harris-Foulkes estimate = -22.80582681 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.14E-09, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 4.594E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 74.4 secs
|
|
|
|
total energy = -22.80582659 Ry
|
|
Harris-Foulkes estimate = -22.80582661 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-09, avg # of iterations = 1.6
|
|
|
|
negative rho (up, down): 4.594E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 76.1 secs
|
|
|
|
total energy = -22.80582660 Ry
|
|
Harris-Foulkes estimate = -22.80582659 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.28E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.593E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 77.6 secs
|
|
|
|
total energy = -22.80582661 Ry
|
|
Harris-Foulkes estimate = -22.80582661 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.28E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.586E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 79.2 secs
|
|
|
|
total energy = -22.80582660 Ry
|
|
Harris-Foulkes estimate = -22.80582661 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.28E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.586E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 80.8 secs
|
|
|
|
total energy = -22.80582658 Ry
|
|
Harris-Foulkes estimate = -22.80582660 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-10, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 4.587E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 82.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-22.9775 -11.5295 -8.1820 -7.9557 -1.1601 -0.2663 -0.0626 1.4850
|
|
|
|
k = 0.0004 0.0962 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.8346 -11.3635 -8.7922 -8.2291 -0.9674 -0.0718 0.1343 1.8025
|
|
|
|
k = 0.0008 0.1925 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.4079 -10.8707 -10.3120 -8.8532 -0.3891 0.5092 0.7257 2.0114
|
|
|
|
k = 0.0012 0.2887 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-21.7040 -12.2102 -10.0697 -9.5550 0.5722 0.9979 1.5268 1.7004
|
|
|
|
k = 0.0016 0.3850 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-20.7388 -14.1635 -10.1470 -9.0087 -0.8559 1.5292 1.9334 3.0948
|
|
|
|
k = 0.0021 0.4812 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.5639 -15.9740 -10.5315 -7.8390 -2.5960 1.3188 3.6286 4.8660
|
|
|
|
k =-0.0025-0.5775 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6599 -17.0962 -10.6639 -7.1699 -3.4682 1.2392 5.5901 5.7188
|
|
|
|
k = 0.0854 0.0437 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.8356 -11.3659 -8.6149 -8.4179 -0.9691 -0.0734 0.1328 1.7838
|
|
|
|
k = 0.0858 0.1399 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.5635 -11.0528 -9.5452 -9.0232 -0.6010 0.2980 0.5101 2.1673
|
|
|
|
k = 0.0862 0.2362 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.0108 -11.1462 -10.4202 -9.8015 0.1517 1.0512 1.2809 1.7797
|
|
|
|
k = 0.0866 0.3324 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.1880 -13.0382 -10.4704 -9.4963 0.0478 1.2819 2.2055 2.3662
|
|
|
|
k = 0.0870 0.4287 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.1211 -14.9269 -10.9357 -8.3565 -1.7520 2.1080 2.8169 3.7082
|
|
|
|
k = 0.0874 0.5249 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-18.9293 -16.5703 -11.1503 -7.2770 -3.2102 1.9342 4.6483 5.5153
|
|
|
|
k = 0.0829-0.5338 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-18.8248 -16.7090 -11.0943 -7.2018 -3.2999 1.8966 4.8420 5.7021
|
|
|
|
k = 0.0833-0.4376 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.0085 -15.1428 -10.7696 -8.2357 -1.9075 2.0175 2.9544 4.1614
|
|
|
|
k = 0.0837-0.3413 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.0990 -13.2993 -10.2033 -9.3886 -0.0946 1.4088 2.2737 2.5705
|
|
|
|
k = 0.0841-0.2451 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-21.9474 -11.4363 -10.3393 -9.4687 0.2395 1.1229 1.3675 1.7086
|
|
|
|
k = 0.0846-0.1488 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.5256 -11.0032 -9.7847 -8.7403 -0.5485 0.3485 0.5616 2.1366
|
|
|
|
k = 0.0850-0.0526 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.8230 -11.3492 -8.6716 -8.3461 -0.9516 -0.0565 0.1500 1.8177
|
|
|
|
k = 0.1708 0.0874 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.4122 -10.8808 -10.1929 -8.9937 -0.3952 0.5018 0.7199 2.0609
|
|
|
|
k = 0.1712 0.1836 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.0142 -11.0859 -10.4283 -9.8688 0.1478 1.0420 1.2767 1.7942
|
|
|
|
k = 0.1716 0.2799 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-21.3423 -12.2082 -11.0969 -9.6697 0.4470 1.0727 2.2279 3.6199
|
|
|
|
k = 0.1720 0.3761 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.4136 -13.7915 -11.9041 -8.6452 -1.1134 2.3663 3.5578 3.9119
|
|
|
|
k = 0.1724 0.4724 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.2755 -15.5007 -12.2853 -7.4708 -2.6812 3.6102 4.0941 4.7884
|
|
|
|
k = 0.1728 0.5686 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2819 -16.7504 -12.3420 -6.6560 -3.6539 3.5286 5.8594 5.9742
|
|
|
|
k = 0.1683-0.4901 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.0328 -15.8901 -12.0898 -7.2361 -2.9454 3.5514 4.3743 5.1224
|
|
|
|
k = 0.1687-0.3939 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.2082 -14.2781 -11.5330 -8.4051 -1.3772 2.6501 3.5285 3.6968
|
|
|
|
k = 0.1691-0.2976 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.1886 -12.6461 -10.7011 -9.4760 0.2850 1.2801 2.4333 2.7978
|
|
|
|
k = 0.1695-0.2014 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-21.9123 -11.1931 -10.2951 -9.7689 0.2858 1.4130 1.5591 1.7547
|
|
|
|
k = 0.1699-0.1051 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-22.3615 -10.8133 -10.0318 -9.1649 -0.3265 0.5720 0.7879 1.2871
|
|
|
|
k = 0.1703-0.0089 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.5287 -11.0105 -9.6041 -8.9438 -0.5532 0.3436 0.5570 2.1351
|
|
|
|
k = 0.2561 0.1310 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-21.7144 -12.1283 -10.0943 -9.6537 0.5593 1.0117 1.5367 1.6917
|
|
|
|
k = 0.2566 0.2273 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.1982 -12.9849 -10.5264 -9.5208 0.0742 1.2721 2.3981 2.5237
|
|
|
|
k = 0.2570 0.3235 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.4214 -13.7554 -11.9365 -8.6637 -1.0920 2.3612 3.5562 4.0007
|
|
|
|
k = 0.2574 0.4198 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.4140 -14.6314 -13.2043 -7.5754 -2.3842 3.7855 4.5023 5.0596
|
|
|
|
k = 0.2578 0.5160 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2724 -15.9106 -13.6786 -6.4158 -3.6532 5.1532 5.2707 5.8690
|
|
|
|
k = 0.2582 0.6123 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-17.9283 -16.3727 -13.5474 -6.1179 -3.9481 5.1205 5.4292 6.0626
|
|
|
|
k = 0.2537-0.4465 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.0568 -15.2218 -12.9342 -7.1746 -2.7492 4.0328 4.2797 4.9054
|
|
|
|
k = 0.2541-0.3502 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.1446 -14.0362 -11.8827 -8.3200 -1.3162 2.2915 2.7252 3.9237
|
|
|
|
k = 0.2545-0.2540 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.0032 -12.9352 -10.7329 -9.2656 0.0384 0.9697 1.5316 2.6912
|
|
|
|
k = 0.2549-0.1577 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-21.5986 -11.8646 -10.0322 -9.9384 0.6416 0.7240 1.1516 1.8524
|
|
|
|
k = 0.2553-0.0615 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-21.9178 -11.0542 -10.3073 -9.9268 0.2781 1.4042 1.5828 1.7855
|
|
|
|
k = 0.2557 0.0348 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-21.9562 -11.2989 -10.3596 -9.6323 0.2277 1.1051 1.3558 1.7545
|
|
|
|
k = 0.3415 0.1747 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-20.7607 -14.0952 -10.2167 -9.0590 -0.7939 1.6255 1.9198 3.0727
|
|
|
|
k = 0.3419 0.2710 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.1465 -14.8684 -10.9820 -8.4132 -1.6866 2.2153 2.7979 3.9891
|
|
|
|
k = 0.3423 0.3672 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.3057 -15.4363 -12.3263 -7.5315 -2.6101 3.7332 4.0840 4.7784
|
|
|
|
k = 0.3428 0.4635 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3090 -15.8321 -13.7240 -6.4749 -3.5847 5.2454 5.2605 5.9263
|
|
|
|
k = 0.3432 0.5597 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-17.3361 -16.4426 -14.3771 -5.3355 -4.6476 5.1113 5.4034 7.1085
|
|
|
|
k = 0.3436 0.6560 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.6999 -16.3854 -13.7882 -5.8440 -4.1186 3.8478 5.3673 6.1937
|
|
|
|
k = 0.3390-0.4028 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-18.8417 -15.6536 -12.5919 -6.9798 -2.9517 1.9639 4.5510 5.1862
|
|
|
|
k = 0.3395-0.3065 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-19.8141 -14.8168 -11.4027 -7.9823 -1.8054 0.5367 3.1781 4.3915
|
|
|
|
k = 0.3399-0.2103 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-20.5454 -13.8456 -10.7433 -8.7663 -0.7372 0.1223 2.1621 3.3397
|
|
|
|
k = 0.3403-0.1140 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.0115 -12.8560 -10.8218 -9.2828 0.0776 0.9901 1.5236 2.6818
|
|
|
|
k = 0.3407-0.0178 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.2028 -12.4890 -10.8739 -9.5069 0.3480 1.2629 2.4159 2.8394
|
|
|
|
k = 0.3411 0.0785 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.1175 -13.1987 -10.3165 -9.4304 -0.0310 1.3873 2.3109 2.3786
|
|
|
|
k = 0.4269 0.2184 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.6143 -15.8899 -10.5848 -7.9365 -2.4838 1.4353 3.5959 4.8308
|
|
|
|
k = 0.4273 0.3147 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.0041 -16.4641 -11.1958 -7.3952 -3.0773 2.0569 4.6152 5.4908
|
|
|
|
k = 0.4277 0.4109 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.3962 -16.5914 -12.3973 -6.7924 -3.4973 3.6836 5.7964 5.9434
|
|
|
|
k = 0.4281 0.5072 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.0368 -16.1868 -13.6330 -6.2528 -3.7907 5.3641 5.3849 5.9579
|
|
|
|
k = 0.4286 0.6034 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.7737 -16.2611 -13.8435 -5.9256 -4.0233 3.8709 5.3342 6.1584
|
|
|
|
k = 0.4290 0.6997 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-17.5591 -17.0554 -12.8320 -6.0885 -3.9407 1.8578 5.9251 6.6172
|
|
|
|
k = 0.4244-0.3591 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.3909 -16.6205 -11.7458 -6.7147 -3.3850 0.3130 5.1961 5.9001
|
|
|
|
k = 0.4248-0.2628 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.2251 -15.7781 -11.1979 -7.4245 -2.5836 -0.2165 4.0036 4.8717
|
|
|
|
k = 0.4253-0.1666 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-19.8261 -14.7725 -11.4457 -8.0033 -1.7678 0.5513 3.1662 4.3792
|
|
|
|
k = 0.4257-0.0703 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.1658 -13.9026 -12.0151 -8.3612 -1.2412 2.3243 2.7074 3.5560
|
|
|
|
k = 0.4261 0.0259 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.2375 -14.1473 -11.6588 -8.4651 -1.2824 2.6206 3.8143 3.9125
|
|
|
|
k = 0.4265 0.1222 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.0463 -15.0518 -10.8466 -8.3140 -1.8061 2.1404 2.9236 4.1281
|
|
|
|
k =-0.5123-0.2621 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.7821 -16.9441 -10.7119 -7.3163 -3.3062 1.3598 5.5198 5.7011
|
|
|
|
k =-0.5119-0.1658 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-18.9185 -16.5778 -11.1495 -7.3365 -3.1452 2.0243 4.7950 5.6548
|
|
|
|
k =-0.5115-0.0696 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.0966 -15.7605 -12.1724 -7.3445 -2.8074 3.7208 4.3296 5.5999
|
|
|
|
k =-0.5110 0.0267 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.1023 -15.0634 -13.0616 -7.2527 -2.6382 4.0938 4.2785 5.5081
|
|
|
|
k =-0.5106 0.1229 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-18.8731 -15.5723 -12.6518 -7.0264 -2.8839 1.9832 4.5253 5.1412
|
|
|
|
k =-0.5102 0.2192 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.4073 -16.5947 -11.7587 -6.7306 -3.3630 0.3181 5.1813 5.8762
|
|
|
|
k =-0.5148-0.8396 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-17.9288 -17.2865 -11.3533 -6.5746 -3.6149 -0.3320 6.1886 6.1918
|
|
|
|
the Fermi energy is -4.9924 ev
|
|
|
|
! total energy = -22.80582659 Ry
|
|
Harris-Foulkes estimate = -22.80582659 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 41.39060535 Ry
|
|
hartree contribution = -20.27632735 Ry
|
|
xc contribution = -6.68224376 Ry
|
|
ewald contribution = -37.23794768 Ry
|
|
smearing contrib. (-TS) = 0.00008685 Ry
|
|
|
|
convergence has been achieved in 18 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00793127 -0.00652582 0.00000000
|
|
atom 2 type 1 force = 0.00793127 0.00652582 0.00000000
|
|
|
|
Total force = 0.014525 Total SCF correction = 0.000003
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -88.90
|
|
-0.00081252 -0.00021559 0.00000000 -119.53 -31.71 0.00
|
|
-0.00021559 -0.00100054 0.00000000 -31.71 -147.18 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -22.7609573667 Ry
|
|
enthalpy new = -22.8058265875 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.1767401193 bohr
|
|
new conv_thr = 0.0000000008 Ry
|
|
|
|
new unit-cell volume = 601.81787 a.u.^3 ( 89.18021 Ang^3 )
|
|
density = 0.44728 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.519611258 -0.028218731 0.000000000
|
|
-1.159086857 2.225133262 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.052503797 -0.028271169 0.000000000
|
|
C 0.036171850 1.458627758 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000225
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000315
|
|
|
|
negative rho (up, down): 5.538E-04 0.000E+00
|
|
extrapolated charge 7.49024, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 83.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.502E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 93.2 secs
|
|
|
|
total energy = -22.74689790 Ry
|
|
Harris-Foulkes estimate = -19.70006135 Ry
|
|
estimated scf accuracy < 0.04847438 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.06E-04, avg # of iterations = 18.4
|
|
|
|
negative rho (up, down): 4.220E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 98.7 secs
|
|
|
|
total energy = -22.83816887 Ry
|
|
Harris-Foulkes estimate = -22.85561547 Ry
|
|
estimated scf accuracy < 0.04013339 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.02E-04, avg # of iterations = 8.0
|
|
|
|
negative rho (up, down): 3.411E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 101.2 secs
|
|
|
|
total energy = -22.83310771 Ry
|
|
Harris-Foulkes estimate = -22.83973618 Ry
|
|
estimated scf accuracy < 0.01191896 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.49E-04, avg # of iterations = 4.8
|
|
|
|
negative rho (up, down): 3.110E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 103.6 secs
|
|
|
|
total energy = -22.83529540 Ry
|
|
Harris-Foulkes estimate = -22.83554913 Ry
|
|
estimated scf accuracy < 0.00040865 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.11E-06, avg # of iterations = 15.1
|
|
|
|
negative rho (up, down): 3.054E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 109.0 secs
|
|
|
|
total energy = -22.83604946 Ry
|
|
Harris-Foulkes estimate = -22.83608996 Ry
|
|
estimated scf accuracy < 0.00005904 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.38E-07, avg # of iterations = 10.4
|
|
|
|
negative rho (up, down): 2.939E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 112.7 secs
|
|
|
|
total energy = -22.83605935 Ry
|
|
Harris-Foulkes estimate = -22.83608475 Ry
|
|
estimated scf accuracy < 0.00003967 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.96E-07, avg # of iterations = 5.3
|
|
|
|
negative rho (up, down): 2.941E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 114.9 secs
|
|
|
|
total energy = -22.83606655 Ry
|
|
Harris-Foulkes estimate = -22.83606653 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.34E-09, avg # of iterations = 7.8
|
|
|
|
negative rho (up, down): 2.940E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 118.3 secs
|
|
|
|
total energy = -22.83606848 Ry
|
|
Harris-Foulkes estimate = -22.83606858 Ry
|
|
estimated scf accuracy < 0.00000061 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.34E-09, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 2.933E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 119.8 secs
|
|
|
|
total energy = -22.83606822 Ry
|
|
Harris-Foulkes estimate = -22.83606848 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-09, avg # of iterations = 4.1
|
|
|
|
negative rho (up, down): 2.932E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 122.1 secs
|
|
|
|
total energy = -22.83606833 Ry
|
|
Harris-Foulkes estimate = -22.83606833 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-10, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 2.931E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 123.8 secs
|
|
|
|
total energy = -22.83606832 Ry
|
|
Harris-Foulkes estimate = -22.83606833 Ry
|
|
estimated scf accuracy < 9.7E-09 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.931E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 125.3 secs
|
|
|
|
total energy = -22.83606832 Ry
|
|
Harris-Foulkes estimate = -22.83606832 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-11, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.931E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 127.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-23.4487 -11.8679 -8.2290 -7.4606 -1.1733 -0.2428 -0.0229 1.6389
|
|
|
|
k = 0.0011 0.0997 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.2958 -11.6882 -8.6104 -8.0182 -0.9665 -0.0339 0.1884 1.8457
|
|
|
|
k = 0.0022 0.1993 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.8386 -11.1548 -9.9881 -8.9244 -0.3472 0.5903 0.8232 2.4599
|
|
|
|
k = 0.0033 0.2990 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.0837 -11.9805 -10.2880 -9.7109 0.6836 1.5460 1.8799 1.9847
|
|
|
|
k = 0.0045 0.3987 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.0458 -14.0678 -10.3520 -9.1409 -0.1888 2.0942 2.4280 3.1121
|
|
|
|
k = 0.0056 0.4984 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.7711 -16.0212 -10.7660 -7.8810 -2.0822 2.1754 3.9687 5.2624
|
|
|
|
k =-0.0067-0.5980 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.7439 -17.2817 -10.9085 -7.1670 -3.0223 2.1000 6.0792 6.2329
|
|
|
|
k = 0.0880 0.0459 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.2977 -11.6875 -8.8344 -7.7755 -0.9684 -0.0354 0.1872 1.8446
|
|
|
|
k = 0.0891 0.1455 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.0028 -11.3403 -9.6314 -8.6023 -0.5686 0.3693 0.5969 2.2459
|
|
|
|
k = 0.0903 0.2452 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.4068 -11.0318 -10.6473 -9.7445 0.2445 1.1843 1.4309 2.6240
|
|
|
|
k = 0.0914 0.3449 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.5195 -12.9411 -10.5850 -9.6399 0.7234 1.4656 2.6848 3.3131
|
|
|
|
k = 0.0925 0.4445 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.3649 -14.9333 -11.1322 -8.4041 -1.2272 2.9540 3.1609 4.3712
|
|
|
|
k = 0.0936 0.5442 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.0547 -16.7044 -11.3931 -7.2567 -2.7761 2.8260 5.0904 6.0166
|
|
|
|
k = 0.0813-0.5522 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-18.9710 -16.8058 -11.3608 -7.2179 -2.8104 2.7816 5.2444 6.1366
|
|
|
|
k = 0.0824-0.4525 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.2769 -15.0690 -11.0437 -8.3384 -1.2725 2.8622 3.2379 4.4873
|
|
|
|
k = 0.0836-0.3528 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.4492 -13.0622 -10.4755 -9.5790 0.7116 1.5570 2.7718 3.0893
|
|
|
|
k = 0.0847-0.2532 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.3563 -11.0306 -10.6003 -9.7384 0.3099 1.2438 1.4954 2.6643
|
|
|
|
k = 0.0858-0.1535 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.9725 -11.3111 -9.2295 -9.0034 -0.5291 0.4065 0.6358 2.2822
|
|
|
|
k = 0.0869-0.0538 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.2876 -11.6776 -8.6220 -7.9942 -0.9552 -0.0229 0.1997 1.8569
|
|
|
|
k = 0.1760 0.0917 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-22.8464 -11.1510 -10.3534 -8.5067 -0.3539 0.5853 0.8162 2.4580
|
|
|
|
k = 0.1772 0.1914 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.4125 -11.2648 -10.6434 -9.4755 0.2390 1.1825 1.4253 2.5650
|
|
|
|
k = 0.1783 0.2910 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-21.6835 -12.3307 -10.9299 -9.8043 1.0794 1.2429 2.1879 2.4580
|
|
|
|
k = 0.1794 0.3907 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.6756 -13.8188 -12.0184 -8.6803 -0.6176 2.6479 3.9115 4.9252
|
|
|
|
k = 0.1805 0.4904 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.4337 -15.5809 -12.5262 -7.4111 -2.2868 4.4079 4.7013 5.2548
|
|
|
|
k = 0.1816 0.5901 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.3488 -16.8901 -12.6480 -6.6043 -3.2281 4.5284 6.4292 6.4448
|
|
|
|
k = 0.1693-0.5063 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.2484 -15.8233 -12.4416 -7.2928 -2.3607 4.4984 4.7401 5.4605
|
|
|
|
k = 0.1705-0.4067 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.5165 -14.0237 -11.9254 -8.5518 -0.6364 2.8581 4.1158 4.5481
|
|
|
|
k = 0.1716-0.3070 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.5628 -12.2255 -11.1070 -9.6966 1.1639 1.3994 2.6126 3.7314
|
|
|
|
k = 0.1727-0.2073 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.3318 -10.7719 -10.5674 -10.0279 0.3430 1.2826 1.5281 2.5785
|
|
|
|
k = 0.1738-0.1076 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-22.8061 -11.1120 -9.8426 -9.0719 -0.3016 0.6356 0.8681 2.5088
|
|
|
|
k = 0.1749-0.0080 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-22.9783 -11.3087 -9.7331 -8.4681 -0.5338 0.4024 0.6308 2.2786
|
|
|
|
k = 0.2641 0.1376 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.1006 -12.2928 -10.2754 -9.3152 0.6677 1.5278 1.8282 1.8646
|
|
|
|
k = 0.2652 0.2372 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.5336 -13.2007 -10.2558 -9.6238 0.5899 1.4501 2.4171 2.6712
|
|
|
|
k = 0.2663 0.3369 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.6830 -14.0080 -11.7954 -8.6645 -0.7035 2.6372 3.9019 5.2093
|
|
|
|
k = 0.2674 0.4366 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.5770 -14.8268 -13.3009 -7.4612 -2.0928 4.2012 4.9582 5.5489
|
|
|
|
k = 0.2685 0.5362 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3176 -16.0336 -14.0158 -6.2313 -3.3868 5.7012 6.0160 6.7396
|
|
|
|
k = 0.2697 0.6359 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.0695 -16.2940 -14.0013 -6.1048 -3.4575 5.7353 6.4453 6.7210
|
|
|
|
k = 0.2574-0.4605 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.3138 -14.9535 -13.4338 -7.2705 -2.1074 4.5580 5.1864 5.5399
|
|
|
|
k = 0.2585-0.3608 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.4726 -13.7831 -12.2365 -8.4885 -0.5804 2.9071 3.5916 4.1801
|
|
|
|
k = 0.2596-0.2611 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.3825 -12.7634 -10.8779 -9.4872 0.8355 1.6378 2.1661 2.8712
|
|
|
|
k = 0.2607-0.1615 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.0099 -11.7495 -10.1898 -10.0126 0.7828 1.7025 1.7974 1.9922
|
|
|
|
k = 0.2618-0.0618 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.3413 -11.0764 -10.5627 -9.7001 0.3352 1.2760 1.5199 2.6470
|
|
|
|
k = 0.2630 0.0379 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.3715 -11.4234 -10.5918 -9.2861 0.2965 1.2353 1.4815 2.5228
|
|
|
|
k = 0.3521 0.1834 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.0723 -14.3230 -9.9879 -9.1050 -0.4113 2.0820 2.7319 3.3401
|
|
|
|
k = 0.3532 0.2831 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.3852 -15.1690 -10.8044 -8.3530 -1.4479 3.0215 3.3674 4.3376
|
|
|
|
k = 0.3543 0.3828 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.4396 -15.8056 -12.2525 -7.3422 -2.4861 4.3813 5.0120 5.2493
|
|
|
|
k = 0.3554 0.4824 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2983 -16.2344 -13.8176 -6.1473 -3.5399 5.7518 5.9815 7.0269
|
|
|
|
k = 0.3566 0.5821 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-17.2042 -16.6957 -14.7682 -4.9595 -4.5813 5.4672 6.8292 7.7758
|
|
|
|
k = 0.3577 0.6818 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.9179 -16.2664 -14.1956 -5.9199 -3.5635 5.3765 5.6828 6.6245
|
|
|
|
k = 0.3454-0.4146 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.1180 -15.6203 -12.8212 -7.1054 -2.3523 3.3390 4.8400 5.4964
|
|
|
|
k = 0.3465-0.3150 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.1424 -14.8195 -11.4950 -8.1498 -1.1805 1.7966 3.3796 4.6516
|
|
|
|
k = 0.3476-0.2153 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-20.9106 -13.8456 -10.7509 -8.9594 -0.0838 1.3375 2.3089 3.2580
|
|
|
|
k = 0.3487-0.1156 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.3951 -12.8588 -10.7661 -9.4793 0.7574 1.6317 2.2465 2.8571
|
|
|
|
k = 0.3499-0.0159 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.5845 -12.5818 -10.7036 -9.6813 1.0027 1.3786 2.3208 2.5919
|
|
|
|
k = 0.3510 0.0837 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.4758 -13.3582 -10.0932 -9.5548 0.5066 1.5309 2.7502 3.5245
|
|
|
|
k = 0.4401 0.2293 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.7952 -16.2498 -10.4215 -7.7837 -2.3903 2.4847 3.9200 5.2234
|
|
|
|
k = 0.4412 0.3289 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.0456 -16.9562 -11.0709 -7.1159 -3.1160 3.1346 5.0475 5.9895
|
|
|
|
k = 0.4423 0.4286 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2721 -17.2048 -12.3604 -6.4248 -3.5774 4.8455 6.4426 6.5243
|
|
|
|
k = 0.4435 0.5283 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.0422 -16.5615 -13.7384 -5.9417 -3.7369 5.8434 6.4317 6.6852
|
|
|
|
k = 0.4446 0.6279 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-17.9269 -16.3485 -14.0984 -5.8471 -3.6846 5.3985 5.7381 6.5201
|
|
|
|
k = 0.4457 0.7276 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-17.8509 -17.0879 -12.9909 -6.1989 -3.4207 3.2618 6.3714 6.9783
|
|
|
|
k = 0.4334-0.3688 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.6723 -16.7299 -11.8142 -6.8628 -2.8569 1.6102 5.4988 6.2803
|
|
|
|
k = 0.4345-0.2691 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.5350 -15.8801 -11.2203 -7.5723 -2.0628 1.0405 4.2355 5.5430
|
|
|
|
k = 0.4357-0.1694 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.1567 -14.8391 -11.4610 -8.1380 -1.2354 1.8411 3.3590 4.6337
|
|
|
|
k = 0.4368-0.0698 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.4985 -13.9616 -12.0207 -8.4639 -0.7199 2.8841 3.7174 4.1475
|
|
|
|
k = 0.4379 0.0299 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.5497 -14.3037 -11.5742 -8.5109 -0.8576 2.8200 4.0814 5.1329
|
|
|
|
k = 0.4390 0.1296 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.3109 -15.3055 -10.7012 -8.2743 -1.5445 3.1202 3.2969 4.4430
|
|
|
|
k =-0.5281-0.2751 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6796 -17.5892 -10.5703 -6.9870 -3.4200 2.4067 6.0377 6.1222
|
|
|
|
k =-0.5270-0.1754 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-18.9666 -17.0561 -11.0359 -7.0637 -3.1760 3.1102 5.1723 6.1088
|
|
|
|
k =-0.5259-0.0758 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.2755 -16.0571 -12.1335 -7.1870 -2.6534 4.6295 4.9190 5.4624
|
|
|
|
k =-0.5248 0.0239 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.3456 -15.1932 -13.1426 -7.2065 -2.3034 4.5128 5.2128 5.6486
|
|
|
|
k =-0.5237 0.1236 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.1430 -15.6572 -12.7552 -7.0724 -2.4463 3.3892 4.7927 5.5127
|
|
|
|
k =-0.5226 0.2233 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-18.6846 -16.7253 -11.8067 -6.8527 -2.8813 1.6235 5.4729 6.2848
|
|
|
|
k =-0.5348-0.8731 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.2342 -17.4088 -11.3805 -6.7343 -3.1132 0.9373 6.5092 6.5688
|
|
|
|
the Fermi energy is -4.7701 ev
|
|
|
|
! total energy = -22.83606832 Ry
|
|
Harris-Foulkes estimate = -22.83606832 Ry
|
|
estimated scf accuracy < 7.8E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 43.84125775 Ry
|
|
hartree contribution = -21.45305601 Ry
|
|
xc contribution = -6.80505858 Ry
|
|
ewald contribution = -38.41911056 Ry
|
|
smearing contrib. (-TS) = -0.00010092 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.03033716 0.02085728 0.00000000
|
|
atom 2 type 1 force = -0.03033716 -0.02085728 0.00000000
|
|
|
|
Total force = 0.052065 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -56.37
|
|
-0.00051278 -0.00017739 0.00000000 -75.43 -26.09 0.00
|
|
-0.00017739 -0.00063676 0.00000000 -26.09 -93.67 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -22.8058265875 Ry
|
|
enthalpy new = -22.8360683230 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.2668096618 bohr
|
|
new conv_thr = 0.0000000030 Ry
|
|
|
|
new unit-cell volume = 547.37700 a.u.^3 ( 81.11290 Ang^3 )
|
|
density = 0.49176 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.420687202 -0.057398767 0.000000000
|
|
-1.140799029 2.121313673 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.047848423 -0.020950990 0.000000000
|
|
C 0.014559869 1.375698090 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000315
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000403
|
|
|
|
negative rho (up, down): 3.734E-04 0.000E+00
|
|
extrapolated charge 7.20435, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 128.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.692E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 138.0 secs
|
|
|
|
total energy = -22.65852563 Ry
|
|
Harris-Foulkes estimate = -17.71493516 Ry
|
|
estimated scf accuracy < 0.10235542 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.28E-03, avg # of iterations = 17.9
|
|
|
|
negative rho (up, down): 4.299E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 143.7 secs
|
|
|
|
total energy = -22.85396198 Ry
|
|
Harris-Foulkes estimate = -22.89387522 Ry
|
|
estimated scf accuracy < 0.09303540 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-03, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 4.167E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 146.0 secs
|
|
|
|
total energy = -22.84206699 Ry
|
|
Harris-Foulkes estimate = -22.85806784 Ry
|
|
estimated scf accuracy < 0.02537891 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.17E-04, avg # of iterations = 7.6
|
|
|
|
negative rho (up, down): 4.145E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 149.0 secs
|
|
|
|
total energy = -22.85024885 Ry
|
|
Harris-Foulkes estimate = -22.85019128 Ry
|
|
estimated scf accuracy < 0.00009070 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.13E-06, avg # of iterations = 19.2
|
|
|
|
negative rho (up, down): 4.066E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 157.0 secs
|
|
|
|
total energy = -22.85071173 Ry
|
|
Harris-Foulkes estimate = -22.85102108 Ry
|
|
estimated scf accuracy < 0.00042757 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.13E-06, avg # of iterations = 12.6
|
|
|
|
negative rho (up, down): 4.018E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 161.1 secs
|
|
|
|
total energy = -22.85081769 Ry
|
|
Harris-Foulkes estimate = -22.85082454 Ry
|
|
estimated scf accuracy < 0.00002860 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.58E-07, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 4.032E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 163.0 secs
|
|
|
|
total energy = -22.85080973 Ry
|
|
Harris-Foulkes estimate = -22.85081900 Ry
|
|
estimated scf accuracy < 0.00001641 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.05E-07, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 4.037E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 164.9 secs
|
|
|
|
total energy = -22.85081206 Ry
|
|
Harris-Foulkes estimate = -22.85081234 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 9.38E-09, avg # of iterations = 4.8
|
|
|
|
negative rho (up, down): 4.037E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 167.4 secs
|
|
|
|
total energy = -22.85081298 Ry
|
|
Harris-Foulkes estimate = -22.85081298 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.34E-10, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 4.040E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 169.8 secs
|
|
|
|
total energy = -22.85081300 Ry
|
|
Harris-Foulkes estimate = -22.85081300 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.34E-10, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 4.056E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 171.4 secs
|
|
|
|
total energy = -22.85081305 Ry
|
|
Harris-Foulkes estimate = -22.85081300 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-10, avg # of iterations = 4.5
|
|
|
|
negative rho (up, down): 4.052E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 173.8 secs
|
|
|
|
total energy = -22.85081304 Ry
|
|
Harris-Foulkes estimate = -22.85081311 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-10, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 4.046E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 175.5 secs
|
|
|
|
total energy = -22.85081300 Ry
|
|
Harris-Foulkes estimate = -22.85081305 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.045E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 177.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.1805 -12.4213 -7.6982 -7.1426 -1.2158 -0.2727 -0.0855 1.5902
|
|
|
|
k = 0.0025 0.1053 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-24.0118 -12.2153 -8.2013 -7.6519 -0.9852 -0.0382 0.1507 1.8221
|
|
|
|
k = 0.0050 0.2106 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.5076 -11.6027 -9.7306 -8.6133 -0.2933 0.6632 0.8597 2.5171
|
|
|
|
k = 0.0075 0.3158 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.6732 -11.8397 -10.6026 -9.5645 0.8578 1.8150 2.0410 3.2011
|
|
|
|
k = 0.0100 0.4211 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.5196 -14.0884 -10.3398 -9.2654 0.7412 2.4572 3.4868 3.6696
|
|
|
|
k = 0.0125 0.5264 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0697 -16.2534 -10.8369 -7.7569 -1.5284 3.6063 4.5451 5.5535
|
|
|
|
k =-0.0150-0.6317 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6432 -17.9269 -11.0073 -6.8506 -2.7059 3.5483 6.9449 7.0337
|
|
|
|
k = 0.0923 0.0496 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-24.0141 -12.2166 -8.3258 -7.5213 -0.9876 -0.0406 0.1484 1.8198
|
|
|
|
k = 0.0948 0.1549 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.6812 -11.8090 -9.2967 -8.3005 -0.5298 0.4238 0.6172 2.2805
|
|
|
|
k = 0.0973 0.2602 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.0156 -11.0031 -10.8758 -9.5007 0.3891 1.3524 1.5588 3.1967
|
|
|
|
k = 0.0998 0.3655 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.0253 -12.9264 -10.4893 -9.8288 1.7644 1.8010 2.7758 2.9725
|
|
|
|
k = 0.1022 0.4707 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.7260 -15.0913 -11.1604 -8.3710 -0.5164 3.5792 4.4784 4.6003
|
|
|
|
k = 0.1047 0.5760 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1661 -17.1237 -11.4974 -6.9736 -2.3964 4.2959 5.8521 6.8298
|
|
|
|
k = 0.0773-0.5821 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1302 -17.1637 -11.4892 -6.9684 -2.3933 4.2671 5.9023 6.8589
|
|
|
|
k = 0.0798-0.4768 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6940 -15.1309 -11.1418 -8.3608 -0.4987 3.6069 4.4013 4.6301
|
|
|
|
k = 0.0823-0.3715 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-22.0001 -12.9403 -10.4859 -9.8182 1.7904 1.8413 2.8011 2.9991
|
|
|
|
k = 0.0848-0.2662 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.9976 -10.9942 -10.7854 -9.5984 0.4077 1.3704 1.5780 3.2139
|
|
|
|
k = 0.0873-0.1609 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.6705 -11.8034 -8.9456 -8.6643 -0.5186 0.4348 0.6286 2.2912
|
|
|
|
k = 0.0898-0.0557 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-24.0105 -12.2146 -8.0945 -7.7619 -0.9839 -0.0370 0.1522 1.8235
|
|
|
|
k = 0.1845 0.0992 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.5166 -11.6075 -9.9350 -8.3839 -0.3031 0.6540 0.8498 2.5083
|
|
|
|
k = 0.1870 0.2045 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.0224 -11.0174 -11.0063 -9.3357 0.3816 1.3456 1.5514 3.1898
|
|
|
|
k = 0.1895 0.3098 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.2008 -12.2541 -10.8576 -10.0218 1.5256 2.2609 2.4967 2.7260
|
|
|
|
k = 0.1920 0.4151 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-21.0648 -13.9044 -12.0605 -8.7008 0.2319 3.1196 4.0862 4.3722
|
|
|
|
k = 0.1945 0.5204 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.6409 -15.8572 -12.6685 -7.1874 -1.7721 5.1411 6.0110 6.2242
|
|
|
|
k = 0.1970 0.6256 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2272 -17.4810 -12.8508 -6.2268 -2.8976 6.0962 7.2795 7.4990
|
|
|
|
k = 0.1695-0.5325 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5721 -15.9301 -12.6595 -7.1741 -1.7410 5.2143 6.0561 6.1267
|
|
|
|
k = 0.1720-0.4272 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-21.0077 -13.9167 -12.0992 -8.6823 0.3067 3.1816 4.1375 4.4342
|
|
|
|
k = 0.1745-0.3219 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.1578 -12.0490 -11.1059 -10.0041 1.5716 2.3821 2.5384 2.7725
|
|
|
|
k = 0.1770-0.2166 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.9936 -10.9927 -10.6649 -9.7337 0.4120 1.3742 1.5822 3.2174
|
|
|
|
k = 0.1795-0.1113 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.5023 -11.6003 -9.5658 -8.7939 -0.2878 0.6685 0.8652 2.5220
|
|
|
|
k = 0.1820-0.0060 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.6773 -11.8071 -9.2114 -8.3910 -0.5258 0.4278 0.6213 2.2843
|
|
|
|
k = 0.2768 0.1489 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.6935 -12.0262 -10.6118 -9.3243 0.8356 1.7948 2.0187 3.1041
|
|
|
|
k = 0.2793 0.2541 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-22.0432 -13.0941 -10.2681 -9.8352 1.7116 1.7443 2.7532 2.9526
|
|
|
|
k = 0.2818 0.3594 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-21.0759 -14.0336 -11.9016 -8.7026 0.1767 3.1067 4.0758 4.3595
|
|
|
|
k = 0.2843 0.4647 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.8132 -14.9561 -13.5623 -7.2806 -1.4778 4.9002 5.6864 6.2350
|
|
|
|
k = 0.2868 0.5700 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3175 -16.3752 -14.3628 -5.8060 -3.0422 6.4274 7.0502 8.3371
|
|
|
|
k = 0.2893 0.6753 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2183 -16.4536 -14.3867 -5.8079 -2.9985 6.4007 7.1870 8.2869
|
|
|
|
k = 0.2618-0.4828 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.7197 -14.8790 -13.7440 -7.2674 -1.3689 5.0089 5.7292 6.3404
|
|
|
|
k = 0.2643-0.3776 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-21.0011 -13.8276 -12.2065 -8.6820 0.3410 3.1889 4.1432 4.4414
|
|
|
|
k = 0.2668-0.2723 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.9896 -12.8284 -10.6311 -9.8156 1.8018 1.8955 2.8150 3.0104
|
|
|
|
k = 0.2693-0.1670 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.6613 -11.7137 -10.5982 -9.7240 0.8703 1.8262 2.0535 3.2571
|
|
|
|
k = 0.2718-0.0617 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-23.0050 -10.9985 -10.7435 -9.6511 0.4001 1.3627 1.5701 3.2063
|
|
|
|
k = 0.2743 0.0436 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-23.0157 -11.0033 -10.9955 -9.3609 0.3883 1.3521 1.5584 3.1965
|
|
|
|
k = 0.3690 0.1985 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.5554 -14.2413 -10.1009 -9.2762 0.6077 2.4195 3.6471 4.1612
|
|
|
|
k = 0.3715 0.3038 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.7591 -15.2379 -10.9312 -8.3748 -0.6467 3.5440 4.5678 4.7439
|
|
|
|
k = 0.3740 0.4090 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.6665 -15.9935 -12.4759 -7.1803 -1.8798 5.1100 5.9980 6.4402
|
|
|
|
k = 0.3765 0.5143 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3297 -16.4874 -14.2271 -5.7864 -3.1115 6.4644 7.0317 8.5462
|
|
|
|
k = 0.3790 0.6196 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-16.9885 -16.9739 -15.4184 -4.4259 -4.3326 6.0646 8.7757 8.8403
|
|
|
|
k = 0.3815 0.7249 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2116 -16.3806 -14.4739 -5.8220 -2.9538 6.3769 7.1981 8.1057
|
|
|
|
k = 0.3541-0.4332 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5570 -15.8441 -12.7806 -7.1815 -1.6728 5.2307 5.9534 6.0610
|
|
|
|
k = 0.3566-0.3279 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6744 -15.0388 -11.2858 -8.3616 -0.4174 3.6234 4.2489 4.6491
|
|
|
|
k = 0.3591-0.2227 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.4985 -13.9911 -10.4913 -9.2615 0.8239 2.4781 3.5103 3.6257
|
|
|
|
k = 0.3616-0.1174 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-22.0054 -12.8217 -10.6318 -9.8227 1.7853 1.8704 2.7985 2.9942
|
|
|
|
k = 0.3641-0.0121 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.1849 -12.1946 -10.9345 -10.0162 1.5423 2.3064 2.5117 2.7428
|
|
|
|
k = 0.3666 0.0932 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-22.0339 -13.1009 -10.2658 -9.8318 1.7267 1.7537 2.7620 2.9623
|
|
|
|
k = 0.4613 0.2481 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.1241 -16.3748 -10.5995 -7.7564 -1.6904 3.9088 4.4947 5.7637
|
|
|
|
k = 0.4638 0.3534 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.2148 -17.2455 -11.2714 -6.9550 -2.5672 4.6167 5.7948 6.7868
|
|
|
|
k = 0.4663 0.4587 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2684 -17.5984 -12.6588 -6.1943 -3.0538 6.4539 7.3389 7.4403
|
|
|
|
k = 0.4688 0.5639 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2924 -16.5185 -14.2349 -5.7892 -3.0934 6.4540 7.0831 8.5742
|
|
|
|
k = 0.4713 0.6692 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2734 -16.3335 -14.4576 -5.8227 -2.9795 6.3932 7.1125 8.1391
|
|
|
|
k = 0.4738 0.7745 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.2025 -17.4078 -12.9704 -6.2521 -2.7976 5.9024 7.2390 7.5540
|
|
|
|
k = 0.4463-0.3836 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1018 -17.0873 -11.6298 -6.9851 -2.2843 4.0959 5.9352 6.8812
|
|
|
|
k = 0.4488-0.2783 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-20.0375 -16.1778 -10.9851 -7.7621 -1.4260 3.4422 4.5776 5.5848
|
|
|
|
k = 0.4513-0.1730 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6945 -15.0142 -11.2977 -8.3686 -0.4280 3.6079 4.2952 4.6301
|
|
|
|
k = 0.4538-0.0678 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-21.0370 -13.8258 -12.1775 -8.6947 0.2947 3.1495 4.1103 4.4017
|
|
|
|
k = 0.4563 0.0375 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-21.0547 -14.0427 -11.9127 -8.6969 0.2052 3.1293 4.0941 4.3820
|
|
|
|
k = 0.4588 0.1428 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.7473 -15.2529 -10.9246 -8.3715 -0.6396 3.5552 4.7199 4.8769
|
|
|
|
k =-0.5536-0.2977 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6971 -18.0443 -10.7703 -6.8237 -2.8989 3.8659 6.8602 6.9334
|
|
|
|
k =-0.5511-0.1924 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.2014 -17.2606 -11.2684 -6.9534 -2.5657 4.6054 5.8134 6.7972
|
|
|
|
k =-0.5486-0.0871 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.6409 -16.0212 -12.4726 -7.1764 -1.8671 5.1377 6.0145 6.4489
|
|
|
|
k =-0.5461 0.0181 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.7785 -14.9358 -13.6225 -7.2778 -1.4354 4.9399 5.7016 6.2732
|
|
|
|
k =-0.5436 0.1234 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.6002 -15.7987 -12.7862 -7.1909 -1.6913 5.1873 6.0129 6.0324
|
|
|
|
k =-0.5411 0.2287 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1242 -17.0624 -11.6350 -6.9888 -2.2860 4.1137 5.9034 6.8627
|
|
|
|
k =-0.5686-0.9294 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.6133 -17.8515 -11.1542 -6.8734 -2.5829 3.3801 6.9928 7.0930
|
|
|
|
the Fermi energy is -4.3792 ev
|
|
|
|
! total energy = -22.85081302 Ry
|
|
Harris-Foulkes estimate = -22.85081302 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 47.76760131 Ry
|
|
hartree contribution = -23.32663028 Ry
|
|
xc contribution = -7.00767979 Ry
|
|
ewald contribution = -40.28387882 Ry
|
|
smearing contrib. (-TS) = -0.00022544 Ry
|
|
|
|
convergence has been achieved in 14 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.03092095 0.00347366 0.00000000
|
|
atom 2 type 1 force = -0.03092095 -0.00347366 0.00000000
|
|
|
|
Total force = 0.044004 Total SCF correction = 0.000006
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 18.73
|
|
0.00018175 -0.00003601 0.00000000 26.74 -5.30 0.00
|
|
-0.00003601 0.00020018 0.00000000 -5.30 29.45 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -22.8360683230 Ry
|
|
enthalpy new = -22.8508130226 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0552547350 bohr
|
|
new conv_thr = 0.0000000031 Ry
|
|
|
|
new unit-cell volume = 558.88621 a.u.^3 ( 82.81839 Ang^3 )
|
|
density = 0.48164 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442875538 -0.054595915 0.000000000
|
|
-1.148321223 2.144539477 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.039029671 -0.021928620 0.000000000
|
|
C 0.007333179 1.392506815 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000403
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 4.036E-04 0.000E+00
|
|
extrapolated charge 8.16474, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 178.9 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
total cpu time spent up to now is 189.0 secs
|
|
|
|
total energy = 2.75183783 Ry
|
|
Harris-Foulkes estimate = -25.01230609 Ry
|
|
estimated scf accuracy < 26.97120926 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 11.6
|
|
|
|
total cpu time spent up to now is 194.0 secs
|
|
|
|
total energy = -27.42833959 Ry
|
|
Harris-Foulkes estimate = -36.70187397 Ry
|
|
estimated scf accuracy < 14.61760936 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 195.7 secs
|
|
|
|
total energy = -24.34775088 Ry
|
|
Harris-Foulkes estimate = -27.50787812 Ry
|
|
estimated scf accuracy < 4.95822197 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 197.4 secs
|
|
|
|
total energy = -23.50565075 Ry
|
|
Harris-Foulkes estimate = -24.39481148 Ry
|
|
estimated scf accuracy < 1.69673074 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 1.090E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 199.1 secs
|
|
|
|
total energy = -23.10587731 Ry
|
|
Harris-Foulkes estimate = -23.52899921 Ry
|
|
estimated scf accuracy < 0.77985757 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-03, avg # of iterations = 1.6
|
|
|
|
negative rho (up, down): 2.071E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 200.8 secs
|
|
|
|
total energy = -23.08144068 Ry
|
|
Harris-Foulkes estimate = -23.12608834 Ry
|
|
estimated scf accuracy < 0.34412460 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.30E-03, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 202.8 secs
|
|
|
|
total energy = -23.22956281 Ry
|
|
Harris-Foulkes estimate = -23.10183550 Ry
|
|
estimated scf accuracy < 0.28523064 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.879E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 204.4 secs
|
|
|
|
total energy = -23.06844039 Ry
|
|
Harris-Foulkes estimate = -23.23529512 Ry
|
|
estimated scf accuracy < 0.41107317 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-03, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 8.205E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 206.2 secs
|
|
|
|
total energy = -23.12987732 Ry
|
|
Harris-Foulkes estimate = -23.07537965 Ry
|
|
estimated scf accuracy < 0.24007957 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.00E-03, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 4.644E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 207.8 secs
|
|
|
|
total energy = -22.97003006 Ry
|
|
Harris-Foulkes estimate = -23.13400087 Ry
|
|
estimated scf accuracy < 0.29389488 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.00E-03, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 3.793E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 209.5 secs
|
|
|
|
total energy = -22.79914779 Ry
|
|
Harris-Foulkes estimate = -22.98954102 Ry
|
|
estimated scf accuracy < 0.26734624 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.00E-03, avg # of iterations = 5.2
|
|
|
|
negative rho (up, down): 3.529E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 211.6 secs
|
|
|
|
total energy = -22.85358071 Ry
|
|
Harris-Foulkes estimate = -22.84524303 Ry
|
|
estimated scf accuracy < 0.00240209 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.00E-05, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.958E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 220.4 secs
|
|
|
|
total energy = -22.87236221 Ry
|
|
Harris-Foulkes estimate = -22.87055919 Ry
|
|
estimated scf accuracy < 0.04042041 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.00E-05, avg # of iterations = 18.8
|
|
|
|
negative rho (up, down): 4.099E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 225.9 secs
|
|
|
|
total energy = -22.85596002 Ry
|
|
Harris-Foulkes estimate = -22.87242031 Ry
|
|
estimated scf accuracy < 0.04510860 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.00E-05, avg # of iterations = 6.9
|
|
|
|
negative rho (up, down): 3.451E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 229.2 secs
|
|
|
|
total energy = -22.84875066 Ry
|
|
Harris-Foulkes estimate = -22.85749748 Ry
|
|
estimated scf accuracy < 0.01242644 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.00E-05, avg # of iterations = 11.9
|
|
|
|
negative rho (up, down): 3.584E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 234.1 secs
|
|
|
|
total energy = -22.85324898 Ry
|
|
Harris-Foulkes estimate = -22.85557035 Ry
|
|
estimated scf accuracy < 0.00747411 Ry
|
|
|
|
iteration # 17 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.00E-05, avg # of iterations = 3.5
|
|
|
|
negative rho (up, down): 2.955E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 236.1 secs
|
|
|
|
total energy = -22.85451365 Ry
|
|
Harris-Foulkes estimate = -22.85337607 Ry
|
|
estimated scf accuracy < 0.00355046 Ry
|
|
|
|
iteration # 18 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.00E-05, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 3.157E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 237.7 secs
|
|
|
|
total energy = -22.85162468 Ry
|
|
Harris-Foulkes estimate = -22.85455341 Ry
|
|
estimated scf accuracy < 0.00518800 Ry
|
|
|
|
iteration # 19 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.00E-05, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 3.513E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 239.6 secs
|
|
|
|
total energy = -22.85215577 Ry
|
|
Harris-Foulkes estimate = -22.85209607 Ry
|
|
estimated scf accuracy < 0.00030514 Ry
|
|
|
|
iteration # 20 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.81E-06, avg # of iterations = 6.3
|
|
|
|
negative rho (up, down): 3.508E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 242.5 secs
|
|
|
|
total energy = -22.85221290 Ry
|
|
Harris-Foulkes estimate = -22.85223046 Ry
|
|
estimated scf accuracy < 0.00032305 Ry
|
|
|
|
iteration # 21 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.81E-06, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 4.292E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 244.1 secs
|
|
|
|
total energy = -22.85210114 Ry
|
|
Harris-Foulkes estimate = -22.85221703 Ry
|
|
estimated scf accuracy < 0.00029516 Ry
|
|
|
|
iteration # 22 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-06, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 3.910E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 245.9 secs
|
|
|
|
total energy = -22.85209229 Ry
|
|
Harris-Foulkes estimate = -22.85210961 Ry
|
|
estimated scf accuracy < 0.00011835 Ry
|
|
|
|
iteration # 23 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-06, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 3.430E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 247.5 secs
|
|
|
|
total energy = -22.85206792 Ry
|
|
Harris-Foulkes estimate = -22.85209783 Ry
|
|
estimated scf accuracy < 0.00006805 Ry
|
|
|
|
iteration # 24 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.51E-07, avg # of iterations = 4.3
|
|
|
|
negative rho (up, down): 3.431E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 250.0 secs
|
|
|
|
total energy = -22.85210062 Ry
|
|
Harris-Foulkes estimate = -22.85210040 Ry
|
|
estimated scf accuracy < 0.00000060 Ry
|
|
|
|
iteration # 25 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.46E-09, avg # of iterations = 6.5
|
|
|
|
negative rho (up, down): 3.465E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 253.1 secs
|
|
|
|
total energy = -22.85210234 Ry
|
|
Harris-Foulkes estimate = -22.85210327 Ry
|
|
estimated scf accuracy < 0.00000091 Ry
|
|
|
|
iteration # 26 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 7.46E-09, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 3.503E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 254.7 secs
|
|
|
|
total energy = -22.85210149 Ry
|
|
Harris-Foulkes estimate = -22.85210236 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 27 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.00E-09, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.492E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 256.9 secs
|
|
|
|
total energy = -22.85210189 Ry
|
|
Harris-Foulkes estimate = -22.85210162 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 28 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.06E-10, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 3.485E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 258.7 secs
|
|
|
|
total energy = -22.85210202 Ry
|
|
Harris-Foulkes estimate = -22.85210189 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 29 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-10, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 3.485E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 260.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.0202 -12.2970 -7.5711 -7.4816 -1.2044 -0.2598 -0.0615 1.6087
|
|
|
|
k = 0.0023 0.1041 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8550 -12.0967 -8.1352 -7.9103 -0.9787 -0.0311 0.1693 1.8358
|
|
|
|
k = 0.0047 0.2081 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3610 -11.5013 -9.7745 -8.7118 -0.3033 0.6533 0.8619 2.5133
|
|
|
|
k = 0.0070 0.3122 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5437 -11.8811 -10.5300 -9.6022 0.8209 1.7723 2.0156 2.9191
|
|
|
|
k = 0.0093 0.4162 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4145 -14.0980 -10.3448 -9.2333 0.5214 2.3813 3.4072 3.4941
|
|
|
|
k = 0.0116 0.5203 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.9995 -16.2199 -10.8240 -7.7763 -1.6687 3.2819 4.4155 5.4228
|
|
|
|
k =-0.0140-0.6244 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6607 -17.8024 -10.9885 -6.9088 -2.7973 3.2165 6.7563 6.8535
|
|
|
|
k = 0.0914 0.0489 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8565 -12.0986 -8.2025 -7.8428 -0.9809 -0.0331 0.1672 1.8337
|
|
|
|
k = 0.0937 0.1530 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5303 -11.7055 -9.1469 -8.6201 -0.5355 0.4186 0.6241 2.2814
|
|
|
|
k = 0.0960 0.2570 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8782 -10.9256 -10.8271 -9.6612 0.3601 1.3229 1.5426 3.1718
|
|
|
|
k = 0.0983 0.3611 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9086 -12.9208 -10.5406 -9.7892 1.5876 1.7018 2.7047 2.9220
|
|
|
|
k = 0.1007 0.4652 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6384 -15.0706 -11.1631 -8.3801 -0.6633 3.4632 4.1275 4.4848
|
|
|
|
k = 0.1030 0.5692 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1274 -17.0572 -11.4781 -7.0319 -2.4887 3.9475 5.6927 7.0673
|
|
|
|
k = 0.0774-0.5754 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.0906 -17.1043 -11.4623 -7.0075 -2.5181 3.9403 5.7469 7.1222
|
|
|
|
k = 0.0797-0.4714 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6065 -15.1340 -11.1157 -8.3428 -0.7120 3.5135 4.1018 4.5315
|
|
|
|
k = 0.0820-0.3673 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.8841 -13.0000 -10.4612 -9.7566 1.5441 1.7380 2.7429 2.9573
|
|
|
|
k = 0.0844-0.2633 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8610 -10.9195 -10.9013 -9.5583 0.3861 1.3472 1.5676 3.1931
|
|
|
|
k = 0.0867-0.1592 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5201 -11.6907 -9.2005 -8.5558 -0.5200 0.4337 0.6390 2.2968
|
|
|
|
k = 0.0890-0.0551 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8531 -12.0936 -8.1816 -7.8599 -0.9760 -0.0280 0.1722 1.8390
|
|
|
|
k = 0.1827 0.0978 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3671 -11.5087 -9.8479 -8.6324 -0.3115 0.6450 0.8536 2.5049
|
|
|
|
k = 0.1850 0.2019 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8828 -10.9312 -10.8964 -9.5829 0.3539 1.3163 1.5364 3.1623
|
|
|
|
k = 0.1874 0.3060 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.0784 -12.1276 -11.0514 -9.9823 1.4685 2.0633 2.4360 2.6815
|
|
|
|
k = 0.1897 0.4100 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9674 -13.8496 -12.1189 -8.7083 0.0964 3.0221 3.9781 4.2868
|
|
|
|
k = 0.1920 0.5141 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5801 -15.8106 -12.6552 -7.2489 -1.8580 4.9851 5.8362 6.3592
|
|
|
|
k = 0.1943 0.6181 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2480 -17.3709 -12.8079 -6.2995 -2.9925 5.7384 7.2870 7.4803
|
|
|
|
k = 0.1687-0.5265 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5086 -15.9278 -12.5969 -7.1750 -1.9412 5.0941 5.8148 6.4545
|
|
|
|
k = 0.1711-0.4225 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9108 -13.9992 -12.0027 -8.6351 0.0181 3.1039 4.0600 4.3667
|
|
|
|
k = 0.1734-0.3184 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0368 -12.2447 -10.9469 -9.9241 1.5294 2.0253 2.4967 2.7412
|
|
|
|
k = 0.1757-0.2143 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8554 -10.8913 -10.8861 -9.5957 0.3947 1.3570 1.5762 3.2081
|
|
|
|
k = 0.1781-0.1103 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.3535 -11.4886 -9.7728 -8.7105 -0.2909 0.6652 0.8734 2.5261
|
|
|
|
k = 0.1804-0.0062 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5247 -11.6962 -9.2306 -8.5277 -0.5265 0.4276 0.6327 2.2907
|
|
|
|
k = 0.2741 0.1467 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5576 -11.9536 -10.5466 -9.5090 0.8023 1.7509 1.9972 2.8798
|
|
|
|
k = 0.2764 0.2508 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9210 -12.9987 -10.4383 -9.8044 1.5462 1.6853 2.6936 2.9060
|
|
|
|
k = 0.2787 0.3549 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9752 -13.9159 -12.0375 -8.7183 0.0758 3.0122 3.9709 4.2766
|
|
|
|
k = 0.2810 0.4589 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.7445 -14.8380 -13.6357 -7.3537 -1.5323 4.7587 5.5110 6.1046
|
|
|
|
k = 0.2834 0.5630 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3024 -16.3011 -14.3189 -5.9284 -3.0791 6.2360 6.8397 7.9629
|
|
|
|
k = 0.2857 0.6670 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.1857 -16.4609 -14.2724 -5.8305 -3.1752 6.2773 7.0240 7.9511
|
|
|
|
k = 0.2601-0.4776 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6463 -15.0073 -13.5552 -7.2307 -1.6383 4.8961 5.6294 6.2390
|
|
|
|
k = 0.2624-0.3736 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9011 -13.9500 -12.0647 -8.6145 0.0252 3.1172 4.0693 4.3803
|
|
|
|
k = 0.2648-0.2695 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8692 -12.9461 -10.5325 -9.7279 1.5712 1.7601 2.7534 2.9798
|
|
|
|
k = 0.2671-0.1654 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.5269 -11.8495 -10.5001 -9.6428 0.8468 1.8046 2.0415 2.9333
|
|
|
|
k = 0.2694-0.0614 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8632 -10.9002 -10.8702 -9.6144 0.3841 1.3470 1.5658 3.1990
|
|
|
|
k = 0.2717 0.0427 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8734 -10.9658 -10.9158 -9.5058 0.3693 1.3305 1.5511 3.1768
|
|
|
|
k = 0.3654 0.1957 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4394 -14.1613 -10.2409 -9.2632 0.4766 2.3505 3.3786 3.5678
|
|
|
|
k = 0.3677 0.2997 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6624 -15.1371 -11.0540 -8.4099 -0.7039 3.4393 4.3241 4.4597
|
|
|
|
k = 0.3701 0.4038 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.6012 -15.8714 -12.5612 -7.2766 -1.8806 4.9646 6.0535 6.3403
|
|
|
|
k = 0.3724 0.5078 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.3217 -16.3383 -14.2582 -5.9532 -3.0764 6.2506 6.8285 8.1900
|
|
|
|
k = 0.3747 0.6119 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-17.1008 -16.8548 -15.2845 -4.5706 -4.3691 8.3901 8.6791 8.9974
|
|
|
|
k = 0.3770 0.7160 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.1512 -16.4541 -14.3155 -5.7603 -3.2304 6.2682 7.0355 7.6624
|
|
|
|
k = 0.3515-0.4287 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.4803 -15.8838 -12.6755 -7.1099 -1.9645 5.1161 5.5392 6.4881
|
|
|
|
k = 0.3538-0.3246 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.5769 -15.0837 -11.2037 -8.2810 -0.7113 3.5328 3.8657 4.5648
|
|
|
|
k = 0.3561-0.2206 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.3841 -14.0588 -10.4155 -9.1760 0.5285 2.4234 3.2760 3.4444
|
|
|
|
k = 0.3584-0.1165 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8803 -12.9193 -10.5585 -9.7398 1.5791 1.7451 2.7388 2.9659
|
|
|
|
k = 0.3608-0.0125 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0556 -12.2360 -10.9468 -9.9452 1.5042 2.0194 2.4731 2.7163
|
|
|
|
k = 0.3631 0.0916 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9075 -13.0488 -10.3871 -9.7836 1.5109 1.7069 2.7161 2.9264
|
|
|
|
k = 0.4568 0.2446 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0409 -16.2666 -10.7136 -7.8244 -1.7026 3.4939 4.3703 5.3787
|
|
|
|
k = 0.4591 0.3486 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1744 -17.0971 -11.3698 -7.0844 -2.5130 4.1709 5.6463 7.0183
|
|
|
|
k = 0.4614 0.4527 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.3273 -17.3674 -12.7198 -6.3578 -2.9911 5.9811 7.2302 7.4033
|
|
|
|
k = 0.4637 0.5568 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2570 -16.4336 -14.2251 -5.8880 -3.1459 6.2834 6.9358 8.1945
|
|
|
|
k = 0.4661 0.6608 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2040 -16.3904 -14.3272 -5.7937 -3.2032 6.2591 6.9597 7.6715
|
|
|
|
k = 0.4684 0.7649 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.0943 -17.4597 -12.8773 -6.1497 -3.1010 5.4391 7.4155 7.5307
|
|
|
|
k = 0.4428-0.3798 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0227 -17.0910 -11.5530 -6.8807 -2.5789 3.6580 5.8109 7.1898
|
|
|
|
k = 0.4451-0.2757 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.9468 -16.1930 -10.9116 -7.6723 -1.7027 3.0152 4.4797 5.4838
|
|
|
|
k = 0.4475-0.1717 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.5912 -15.0584 -11.2216 -8.2944 -0.6981 3.5159 3.8812 4.5465
|
|
|
|
k = 0.4498-0.0676 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9265 -13.9019 -12.0962 -8.6406 0.0398 3.0833 4.0369 4.3471
|
|
|
|
k = 0.4521 0.0365 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9440 -14.0129 -11.9574 -8.6712 0.0123 3.0600 4.0204 4.3231
|
|
|
|
k = 0.4544 0.1405 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6448 -15.1746 -11.0251 -8.3860 -0.7392 3.4692 4.3188 4.4878
|
|
|
|
k =-0.5481-0.2935 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.7465 -17.8044 -10.8759 -6.9731 -2.8173 3.4389 6.6785 6.7874
|
|
|
|
k =-0.5458-0.1894 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1543 -17.1236 -11.3603 -7.0688 -2.5332 4.1705 5.6762 7.0496
|
|
|
|
k =-0.5435-0.0854 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5617 -15.9403 -12.5241 -7.2286 -1.9409 5.0286 6.0582 6.3914
|
|
|
|
k =-0.5411 0.0187 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6899 -14.9642 -13.5566 -7.2724 -1.6185 4.8384 5.5865 6.1826
|
|
|
|
k =-0.5388 0.1227 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5123 -15.8367 -12.6955 -7.1360 -1.9416 5.0728 5.5575 6.4468
|
|
|
|
k =-0.5365 0.2268 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0397 -17.0703 -11.5591 -6.8897 -2.5696 3.6639 5.7872 7.1669
|
|
|
|
k =-0.5621-0.9179 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.5061 -17.8737 -11.0813 -6.7519 -2.8818 2.9359 6.8690 6.9334
|
|
|
|
the Fermi energy is -4.4698 ev
|
|
|
|
! total energy = -22.85210202 Ry
|
|
Harris-Foulkes estimate = -22.85210203 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.88024318 Ry
|
|
hartree contribution = -22.90438991 Ry
|
|
xc contribution = -6.96239614 Ry
|
|
ewald contribution = -39.86536576 Ry
|
|
smearing contrib. (-TS) = -0.00019339 Ry
|
|
|
|
convergence has been achieved in 29 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01016790 0.00713505 0.00000000
|
|
atom 2 type 1 force = 0.01016790 -0.00713505 0.00000000
|
|
|
|
Total force = 0.017567 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -0.55
|
|
0.00000124 -0.00008081 0.00000000 0.18 -11.89 0.00
|
|
-0.00008081 -0.00001236 0.00000000 -11.89 -1.82 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -22.8508130226 Ry
|
|
enthalpy new = -22.8521020152 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0091192093 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 558.77569 a.u.^3 ( 82.80201 Ang^3 )
|
|
density = 0.48173 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.443132900 -0.059062829 0.000000000
|
|
-1.152526753 2.146095843 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.041681224 -0.018998183 0.000000000
|
|
C 0.007340697 1.389283028 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 3.486E-04 0.000E+00
|
|
extrapolated charge 7.99842, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 261.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 8.0
|
|
|
|
negative rho (up, down): 3.520E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 265.6 secs
|
|
|
|
total energy = -22.85228019 Ry
|
|
Harris-Foulkes estimate = -22.84145323 Ry
|
|
estimated scf accuracy < 0.00005113 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.39E-07, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 3.518E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 267.4 secs
|
|
|
|
total energy = -22.85228434 Ry
|
|
Harris-Foulkes estimate = -22.85228576 Ry
|
|
estimated scf accuracy < 0.00000173 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.16E-08, avg # of iterations = 4.9
|
|
|
|
negative rho (up, down): 3.522E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 270.1 secs
|
|
|
|
total energy = -22.85228748 Ry
|
|
Harris-Foulkes estimate = -22.85228792 Ry
|
|
estimated scf accuracy < 0.00000061 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.62E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.524E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 272.3 secs
|
|
|
|
total energy = -22.85228763 Ry
|
|
Harris-Foulkes estimate = -22.85228772 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.76E-09, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 3.524E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 274.2 secs
|
|
|
|
total energy = -22.85228765 Ry
|
|
Harris-Foulkes estimate = -22.85228765 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-11, avg # of iterations = 5.7
|
|
|
|
negative rho (up, down): 3.524E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 277.2 secs
|
|
|
|
total energy = -22.85228766 Ry
|
|
Harris-Foulkes estimate = -22.85228766 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-11, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 3.524E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 279.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.0212 -12.2977 -7.6032 -7.4470 -1.2049 -0.2606 -0.0628 1.6080
|
|
|
|
k = 0.0025 0.1041 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8560 -12.0969 -8.2146 -7.8264 -0.9794 -0.0316 0.1682 1.8351
|
|
|
|
k = 0.0050 0.2082 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3620 -11.4998 -9.8273 -8.6508 -0.3030 0.6535 0.8613 2.5138
|
|
|
|
k = 0.0075 0.3123 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5449 -11.9168 -10.5250 -9.5555 0.8221 1.7754 2.0159 2.9019
|
|
|
|
k = 0.0101 0.4164 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4155 -14.1235 -10.3071 -9.2216 0.4944 2.3839 3.4072 3.5082
|
|
|
|
k = 0.0126 0.5205 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.9985 -16.2420 -10.7912 -7.7501 -1.7130 3.2904 4.4178 5.4254
|
|
|
|
k =-0.0151-0.6245 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6342 -17.8483 -10.9572 -6.8639 -2.8611 3.2225 6.7653 6.8507
|
|
|
|
k = 0.0914 0.0491 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8570 -12.0984 -8.2216 -7.8203 -0.9810 -0.0332 0.1666 1.8336
|
|
|
|
k = 0.0940 0.1532 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5300 -11.7023 -9.2406 -8.5183 -0.5332 0.4207 0.6254 2.2836
|
|
|
|
k = 0.0965 0.2573 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8772 -10.9179 -10.9066 -9.5711 0.3651 1.3277 1.5464 3.1768
|
|
|
|
k = 0.0990 0.3614 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9066 -12.9708 -10.4801 -9.7749 1.5525 1.7091 2.7097 2.9282
|
|
|
|
k = 0.1015 0.4655 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6347 -15.1053 -11.1201 -8.3550 -0.7118 3.4761 4.1434 4.4949
|
|
|
|
k = 0.1040 0.5696 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1157 -17.0911 -11.4453 -6.9890 -2.5523 3.9582 5.7030 7.0788
|
|
|
|
k = 0.0763-0.5754 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.0885 -17.1243 -11.4356 -6.9756 -2.5660 3.9476 5.7425 7.1171
|
|
|
|
k = 0.0789-0.4714 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6110 -15.1461 -11.0926 -8.3341 -0.7309 3.5071 4.1128 4.5253
|
|
|
|
k = 0.0814-0.3673 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.8882 -13.0122 -10.4411 -9.7563 1.5416 1.7336 2.7341 2.9522
|
|
|
|
k = 0.0839-0.2632 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8641 -10.9280 -10.9038 -9.5461 0.3826 1.3442 1.5635 3.1916
|
|
|
|
k = 0.0864-0.1591 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5223 -11.6936 -9.1811 -8.5752 -0.5227 0.4307 0.6357 2.2936
|
|
|
|
k = 0.0889-0.0550 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8544 -12.0955 -8.0872 -7.9546 -0.9774 -0.0298 0.1701 1.8370
|
|
|
|
k = 0.1829 0.0982 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3662 -11.5059 -9.8504 -8.6267 -0.3092 0.6473 0.8552 2.5073
|
|
|
|
k = 0.1854 0.2023 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8803 -10.9361 -10.9227 -9.5376 0.3606 1.3227 1.5419 3.1689
|
|
|
|
k = 0.1879 0.3064 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.0740 -12.2093 -10.9644 -9.9665 1.4792 2.0272 2.4469 2.6908
|
|
|
|
k = 0.1904 0.4105 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9607 -13.9166 -12.0492 -8.6827 0.0447 3.0371 3.9949 4.3003
|
|
|
|
k = 0.1929 0.5146 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5688 -15.8561 -12.6131 -7.2086 -1.9221 5.0071 5.8586 6.3750
|
|
|
|
k = 0.1955 0.6187 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2182 -17.4210 -12.7819 -6.2545 -3.0540 5.7511 7.3069 7.4660
|
|
|
|
k = 0.1678-0.5263 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5163 -15.9313 -12.5830 -7.1689 -1.9549 5.0785 5.8256 6.4429
|
|
|
|
k = 0.1703-0.4222 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9184 -13.9914 -12.0036 -8.6423 0.0257 3.0930 4.0478 4.3553
|
|
|
|
k = 0.1728-0.3182 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0427 -12.2169 -10.9736 -9.9337 1.5208 2.0400 2.4865 2.7319
|
|
|
|
k = 0.1753-0.2141 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8595 -10.8998 -10.8432 -9.6426 0.3884 1.3499 1.5692 3.1991
|
|
|
|
k = 0.1778-0.1100 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.3559 -11.4943 -9.7130 -8.7752 -0.2952 0.6609 0.8690 2.5212
|
|
|
|
k = 0.1804-0.0059 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5254 -11.6981 -9.1670 -8.5925 -0.5275 0.4262 0.6311 2.2890
|
|
|
|
k = 0.2743 0.1473 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5542 -11.9481 -10.5393 -9.5149 0.8085 1.7589 2.0024 2.8847
|
|
|
|
k = 0.2768 0.2514 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9149 -13.0099 -10.4281 -9.7883 1.5311 1.6975 2.7030 2.9165
|
|
|
|
k = 0.2793 0.3555 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9661 -13.9507 -12.0064 -8.6920 0.0361 3.0300 3.9899 4.2930
|
|
|
|
k = 0.2819 0.4596 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.7307 -14.9112 -13.5717 -7.3142 -1.5904 4.7825 5.5422 6.1270
|
|
|
|
k = 0.2844 0.5637 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2764 -16.3639 -14.2791 -5.8723 -3.1499 6.2630 6.8733 7.9799
|
|
|
|
k = 0.2869 0.6678 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.1935 -16.4618 -14.2633 -5.8241 -3.1866 6.2764 6.9984 7.9684
|
|
|
|
k = 0.2592-0.4772 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6588 -14.9758 -13.5771 -7.2509 -1.6144 4.8775 5.6107 6.2198
|
|
|
|
k = 0.2617-0.3731 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9107 -13.9162 -12.0959 -8.6362 0.0534 3.1025 4.0549 4.3647
|
|
|
|
k = 0.2642-0.2691 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8759 -12.9161 -10.5666 -9.7461 1.5911 1.7488 2.7471 2.9672
|
|
|
|
k = 0.2668-0.1650 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.5310 -11.8155 -10.5131 -9.6834 0.8392 1.7932 2.0329 2.9530
|
|
|
|
k = 0.2693-0.0609 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8647 -10.9072 -10.8138 -9.6754 0.3805 1.3425 1.5616 3.1926
|
|
|
|
k = 0.2718 0.0432 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8725 -10.9325 -10.9160 -9.5409 0.3702 1.3317 1.5514 3.1779
|
|
|
|
k = 0.3657 0.1964 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4324 -14.1541 -10.2546 -9.2483 0.4781 2.3614 3.3873 3.5694
|
|
|
|
k = 0.3683 0.3005 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6511 -15.1400 -11.0609 -8.3831 -0.7246 3.4587 4.2786 4.4771
|
|
|
|
k = 0.3708 0.4046 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5839 -15.8870 -12.5614 -7.2368 -1.9221 4.9926 6.0105 6.3591
|
|
|
|
k = 0.3733 0.5087 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2923 -16.3770 -14.2482 -5.9005 -3.1330 6.2702 6.8656 8.1388
|
|
|
|
k = 0.3758 0.6128 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-17.0388 -16.9172 -15.2851 -4.5069 -4.4315 5.9262 8.4621 8.6203
|
|
|
|
k = 0.3783 0.7169 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.1791 -16.4073 -14.3379 -5.8159 -3.1675 6.2563 7.0105 7.7310
|
|
|
|
k = 0.3506-0.4281 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.4969 -15.8546 -12.6951 -7.1563 -1.9098 5.0976 5.6020 6.4646
|
|
|
|
k = 0.3532-0.3240 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.5876 -15.0624 -11.2250 -8.3172 -0.6692 3.5230 3.9184 4.5494
|
|
|
|
k = 0.3557-0.2199 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.3907 -14.0391 -10.4402 -9.2022 0.5593 2.4114 3.3212 3.4350
|
|
|
|
k = 0.3582-0.1159 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8833 -12.8911 -10.5918 -9.7561 1.6041 1.7377 2.7356 2.9567
|
|
|
|
k = 0.3607-0.0118 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0554 -12.1835 -11.0036 -9.9516 1.5023 2.0502 2.4689 2.7138
|
|
|
|
k = 0.3632 0.0923 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9040 -13.0280 -10.4128 -9.7797 1.5330 1.7109 2.7162 2.9298
|
|
|
|
k = 0.4572 0.2455 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0274 -16.2633 -10.7317 -7.7967 -1.7132 3.4354 4.3852 5.3934
|
|
|
|
k = 0.4597 0.3496 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1510 -17.1059 -11.3856 -7.0436 -2.5414 4.1122 5.6694 7.0435
|
|
|
|
k = 0.4622 0.4537 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2877 -17.3934 -12.7348 -6.3177 -3.0211 5.9161 7.2610 7.4170
|
|
|
|
k = 0.4647 0.5578 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2470 -16.4246 -14.2462 -5.8833 -3.1394 6.2714 6.9350 8.1316
|
|
|
|
k = 0.4672 0.6619 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2162 -16.3565 -14.3528 -5.8467 -3.1374 6.2440 6.9538 7.7368
|
|
|
|
k = 0.4698 0.7660 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.1591 -17.3870 -12.8917 -6.2323 -3.0078 5.5078 7.3832 7.5187
|
|
|
|
k = 0.4421-0.3790 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0483 -17.0614 -11.5671 -6.9529 -2.5000 3.7261 5.7868 7.1627
|
|
|
|
k = 0.4446-0.2749 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.9593 -16.1762 -10.9274 -7.7246 -1.6447 3.0778 4.4626 5.4671
|
|
|
|
k = 0.4471-0.1708 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.5974 -15.0427 -11.2400 -8.3287 -0.6543 3.5078 3.9270 4.5352
|
|
|
|
k = 0.4496-0.0668 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9280 -13.8695 -12.1327 -8.6587 0.0768 3.0776 4.0300 4.3403
|
|
|
|
k = 0.4521 0.0373 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9411 -13.9816 -11.9949 -8.6741 0.0403 3.0610 4.0180 4.3236
|
|
|
|
k = 0.4547 0.1414 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6371 -15.1615 -11.0479 -8.3737 -0.7290 3.4752 4.2549 4.4933
|
|
|
|
k =-0.5486-0.2946 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.7070 -17.8264 -10.8955 -6.9314 -2.8416 3.3756 6.7073 6.8067
|
|
|
|
k =-0.5461-0.1905 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1355 -17.1243 -11.3807 -7.0379 -2.5460 4.1036 5.6925 7.0649
|
|
|
|
k =-0.5436-0.0864 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5535 -15.9264 -12.5490 -7.2201 -1.9295 5.0313 5.9831 6.3975
|
|
|
|
k =-0.5411 0.0176 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6890 -14.9252 -13.6005 -7.2888 -1.5823 4.8357 5.5745 6.1787
|
|
|
|
k =-0.5386 0.1217 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5190 -15.8181 -12.7136 -7.1791 -1.8843 5.0639 5.6106 6.4349
|
|
|
|
k =-0.5360 0.2258 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0598 -17.0467 -11.5720 -6.9605 -2.4909 3.7285 5.7702 7.1462
|
|
|
|
k =-0.5637-0.9192 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.5702 -17.8080 -11.0942 -6.8375 -2.7905 3.0041 6.8339 6.9203
|
|
|
|
the Fermi energy is -4.4692 ev
|
|
|
|
! total energy = -22.85228766 Ry
|
|
Harris-Foulkes estimate = -22.85228766 Ry
|
|
estimated scf accuracy < 3.3E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.89071033 Ry
|
|
hartree contribution = -22.90964266 Ry
|
|
xc contribution = -6.96264084 Ry
|
|
ewald contribution = -39.87048601 Ry
|
|
smearing contrib. (-TS) = -0.00022847 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00263999 -0.00516308 0.00000000
|
|
atom 2 type 1 force = -0.00263999 0.00516308 0.00000000
|
|
|
|
Total force = 0.008201 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -0.49
|
|
-0.00000736 -0.00004911 0.00000000 -1.08 -7.22 0.00
|
|
-0.00004911 -0.00000271 0.00000000 -7.22 -0.40 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -22.8521020152 Ry
|
|
enthalpy new = -22.8522876572 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0122218950 bohr
|
|
new conv_thr = 0.0000000002 Ry
|
|
|
|
new unit-cell volume = 557.67029 a.u.^3 ( 82.63821 Ang^3 )
|
|
density = 0.48269 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.441237705 -0.064665833 0.000000000
|
|
-1.156814571 2.146327044 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.041394146 -0.020079401 0.000000000
|
|
C 0.003730145 1.388883645 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000388
|
|
|
|
negative rho (up, down): 3.534E-04 0.000E+00
|
|
extrapolated charge 7.98414, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 280.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 15.1
|
|
|
|
negative rho (up, down): 3.672E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 285.6 secs
|
|
|
|
total energy = -22.85224559 Ry
|
|
Harris-Foulkes estimate = -22.74355249 Ry
|
|
estimated scf accuracy < 0.00007980 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 9.97E-07, avg # of iterations = 17.1
|
|
|
|
negative rho (up, down): 3.636E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 291.4 secs
|
|
|
|
total energy = -22.85239170 Ry
|
|
Harris-Foulkes estimate = -22.85242100 Ry
|
|
estimated scf accuracy < 0.00007006 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 8.76E-07, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 3.620E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 293.8 secs
|
|
|
|
total energy = -22.85238140 Ry
|
|
Harris-Foulkes estimate = -22.85239483 Ry
|
|
estimated scf accuracy < 0.00002014 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.52E-07, avg # of iterations = 3.2
|
|
|
|
negative rho (up, down): 3.618E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 296.1 secs
|
|
|
|
total energy = -22.85238924 Ry
|
|
Harris-Foulkes estimate = -22.85239056 Ry
|
|
estimated scf accuracy < 0.00000153 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.609E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 298.2 secs
|
|
|
|
total energy = -22.85238993 Ry
|
|
Harris-Foulkes estimate = -22.85238989 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.87E-10, avg # of iterations = 6.5
|
|
|
|
negative rho (up, down): 3.606E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 301.3 secs
|
|
|
|
total energy = -22.85238992 Ry
|
|
Harris-Foulkes estimate = -22.85239000 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.87E-10, avg # of iterations = 4.2
|
|
|
|
negative rho (up, down): 3.605E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 303.8 secs
|
|
|
|
total energy = -22.85238994 Ry
|
|
Harris-Foulkes estimate = -22.85238994 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.08E-11, avg # of iterations = 3.8
|
|
|
|
negative rho (up, down): 3.606E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 305.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.0363 -12.3093 -7.5646 -7.4666 -1.2061 -0.2623 -0.0660 1.6053
|
|
|
|
k = 0.0028 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8707 -12.1081 -8.1703 -7.8543 -0.9801 -0.0328 0.1655 1.8331
|
|
|
|
k = 0.0055 0.2084 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3754 -11.5097 -9.7939 -8.6746 -0.3019 0.6541 0.8603 2.5134
|
|
|
|
k = 0.0083 0.3127 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5561 -11.8929 -10.5331 -9.5782 0.8260 1.7789 2.0179 2.9392
|
|
|
|
k = 0.0110 0.4169 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4237 -14.1080 -10.3298 -9.2277 0.5296 2.3918 3.4159 3.5130
|
|
|
|
k = 0.0138 0.5211 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0031 -16.2332 -10.8141 -7.7562 -1.6791 3.3070 4.4318 5.4389
|
|
|
|
k =-0.0166-0.6253 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6381 -17.8412 -10.9802 -6.8731 -2.8246 3.2401 6.7842 6.8734
|
|
|
|
k = 0.0916 0.0494 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8713 -12.1087 -8.2020 -7.8220 -0.9808 -0.0335 0.1648 1.8323
|
|
|
|
k = 0.0944 0.1536 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5420 -11.7099 -9.2143 -8.5298 -0.5300 0.4234 0.6265 2.2854
|
|
|
|
k = 0.0971 0.2578 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8859 -10.9223 -10.8914 -9.5787 0.3726 1.3345 1.5518 3.1822
|
|
|
|
k = 0.0999 0.3620 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9113 -12.9645 -10.4889 -9.7757 1.5819 1.7223 2.7238 2.9395
|
|
|
|
k = 0.1027 0.4663 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6346 -15.1050 -11.1338 -8.3536 -0.6857 3.4962 4.1518 4.5146
|
|
|
|
k = 0.1054 0.5705 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1113 -17.0936 -11.4648 -6.9920 -2.5224 3.9729 5.7311 6.6909
|
|
|
|
k = 0.0751-0.5759 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.0990 -17.1082 -11.4608 -6.9872 -2.5265 3.9667 5.7490 6.7053
|
|
|
|
k = 0.0778-0.4717 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6238 -15.1220 -11.1234 -8.3459 -0.6901 3.5086 4.1346 4.5274
|
|
|
|
k = 0.0806-0.3675 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9029 -12.9791 -10.4764 -9.7687 1.5822 1.7328 2.7342 2.9498
|
|
|
|
k = 0.0833-0.2633 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8799 -10.9168 -10.8887 -9.5810 0.3802 1.3417 1.5593 3.1886
|
|
|
|
k = 0.0861-0.1590 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5384 -11.7065 -9.1564 -8.5880 -0.5254 0.4278 0.6310 2.2897
|
|
|
|
k = 0.0889-0.0548 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8700 -12.1075 -8.1161 -7.9083 -0.9793 -0.0320 0.1662 1.8338
|
|
|
|
k = 0.1833 0.0988 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3777 -11.5121 -9.8294 -8.6356 -0.3050 0.6512 0.8573 2.5104
|
|
|
|
k = 0.1860 0.2030 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8877 -10.9240 -10.9197 -9.5463 0.3704 1.3323 1.5496 3.1791
|
|
|
|
k = 0.1888 0.3072 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.0764 -12.2070 -10.9676 -9.9626 1.4958 2.0577 2.4627 2.7054
|
|
|
|
k = 0.1915 0.4114 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9571 -13.9253 -12.0527 -8.6742 0.0652 3.0619 4.0189 4.3229
|
|
|
|
k = 0.1943 0.5156 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5587 -15.8680 -12.6249 -7.1998 -1.9043 5.0424 5.8673 5.8931
|
|
|
|
k = 0.1971 0.6199 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2217 -17.4129 -12.8036 -6.2621 -3.0200 5.7683 7.3390 7.4779
|
|
|
|
k = 0.1667-0.5265 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5350 -15.8993 -12.6146 -7.1857 -1.9118 5.0728 5.8480 5.9167
|
|
|
|
k = 0.1695-0.4223 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9377 -13.9505 -12.0425 -8.6593 0.0663 3.0862 4.0411 4.3468
|
|
|
|
k = 0.1722-0.3181 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0620 -12.1883 -10.9963 -9.9503 1.5139 2.0737 2.4797 2.7234
|
|
|
|
k = 0.1750-0.2139 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8781 -10.9152 -10.8531 -9.6213 0.3825 1.3439 1.5615 3.1913
|
|
|
|
k = 0.1777-0.1097 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.3729 -11.5076 -9.7465 -8.7259 -0.2989 0.6571 0.8633 2.5163
|
|
|
|
k = 0.1805-0.0054 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5401 -11.7083 -9.1819 -8.5624 -0.5277 0.4256 0.6288 2.2875
|
|
|
|
k = 0.2749 0.1482 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5612 -11.9262 -10.5382 -9.5355 0.8194 1.7717 2.0112 2.9218
|
|
|
|
k = 0.2776 0.2524 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9159 -12.9974 -10.4456 -9.7803 1.5645 1.7164 2.7192 2.9335
|
|
|
|
k = 0.2804 0.3566 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9600 -13.9518 -12.0201 -8.6770 0.0558 3.0583 4.0162 4.3192
|
|
|
|
k = 0.2832 0.4608 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.7165 -14.9289 -13.5803 -7.2942 -1.5817 4.8219 5.5745 6.1638
|
|
|
|
k = 0.2859 0.5650 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2557 -16.3837 -14.2949 -5.8585 -3.1389 6.2778 6.9288 7.9954
|
|
|
|
k = 0.2887 0.6692 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2193 -16.4226 -14.2925 -5.8432 -3.1464 6.2796 6.9827 7.9893
|
|
|
|
k = 0.2583-0.4771 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6840 -14.9417 -13.6006 -7.2724 -1.5789 4.8636 5.6008 6.2043
|
|
|
|
k = 0.2611-0.3729 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9346 -13.9191 -12.0805 -8.6569 0.0774 3.0900 4.0439 4.3506
|
|
|
|
k = 0.2638-0.2687 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8980 -12.9395 -10.5275 -9.7647 1.6022 1.7387 2.7394 2.9559
|
|
|
|
k = 0.2666-0.1645 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.5505 -11.8513 -10.5284 -9.6301 0.8329 1.7859 2.0247 2.9598
|
|
|
|
k = 0.2694-0.0603 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8810 -10.9180 -10.8527 -9.6221 0.3787 1.3403 1.5578 3.1881
|
|
|
|
k = 0.2721 0.0439 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8846 -10.9213 -10.9169 -9.5491 0.3742 1.3358 1.5533 3.1824
|
|
|
|
k = 0.3665 0.1975 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4329 -14.1363 -10.2843 -9.2365 0.5083 2.3809 3.4053 3.5576
|
|
|
|
k = 0.3693 0.3018 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6433 -15.1336 -11.0878 -8.3620 -0.7058 3.4877 4.2265 4.5054
|
|
|
|
k = 0.3720 0.4060 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5661 -15.8942 -12.5858 -7.2069 -1.9178 5.0349 5.8897 5.9517
|
|
|
|
k = 0.3748 0.5102 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2617 -16.4015 -14.2691 -5.8641 -3.1427 6.2846 6.9242 8.0829
|
|
|
|
k = 0.3776 0.6144 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-16.9984 -16.9581 -15.2990 -4.4677 -4.4535 5.9390 8.5519 8.6053
|
|
|
|
k = 0.3803 0.7186 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2136 -16.3997 -14.3234 -5.8401 -3.1383 6.2716 6.9876 7.8950
|
|
|
|
k = 0.3499-0.4278 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5271 -15.8679 -12.6603 -7.1809 -1.8935 5.0805 5.7590 6.4449
|
|
|
|
k = 0.3527-0.3235 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6144 -15.0879 -11.1771 -8.3394 -0.6653 3.5166 4.0570 4.5369
|
|
|
|
k = 0.3555-0.2193 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.4138 -14.0735 -10.3838 -9.2202 0.5559 2.4029 3.4268 3.4482
|
|
|
|
k = 0.3582-0.1151 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.9020 -12.9317 -10.5346 -9.7684 1.6028 1.7336 2.7341 2.9506
|
|
|
|
k = 0.3610-0.0109 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0690 -12.1946 -10.9857 -9.9568 1.5049 2.0675 2.4712 2.7144
|
|
|
|
k = 0.3637 0.0933 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9116 -13.0043 -10.4401 -9.7769 1.5655 1.7217 2.7244 2.9388
|
|
|
|
k = 0.4581 0.2469 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0180 -16.2550 -10.7670 -7.7692 -1.6995 3.3865 4.4150 5.4229
|
|
|
|
k = 0.4609 0.3511 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1271 -17.1136 -11.4191 -7.0050 -2.5407 4.0563 5.7142 7.0868
|
|
|
|
k = 0.4637 0.4554 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2468 -17.4198 -12.7658 -6.2760 -3.0301 5.8591 7.3165 7.4522
|
|
|
|
k = 0.4664 0.5596 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2432 -16.4206 -14.2686 -5.8576 -3.1449 6.2848 6.9515 8.0796
|
|
|
|
k = 0.4692 0.6638 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2315 -16.3799 -14.3254 -5.8488 -3.1331 6.2700 6.9609 7.8979
|
|
|
|
k = 0.4719 0.7680 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.1987 -17.3978 -12.8482 -6.2539 -3.0008 5.6716 7.3663 7.5021
|
|
|
|
k = 0.4416-0.3784 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0828 -17.0823 -11.5141 -6.9786 -2.4995 3.8794 5.7663 7.1392
|
|
|
|
k = 0.4443-0.2742 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.9873 -16.2064 -10.8691 -7.7464 -1.6515 3.2235 4.4493 5.4551
|
|
|
|
k = 0.4471-0.1699 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6197 -15.0794 -11.1826 -8.3435 -0.6624 3.5102 4.0645 4.5305
|
|
|
|
k = 0.4499-0.0657 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9440 -13.9056 -12.0873 -8.6648 0.0784 3.0780 4.0328 4.3386
|
|
|
|
k = 0.4526 0.0385 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9500 -13.9635 -12.0166 -8.6701 0.0580 3.0706 4.0273 4.3313
|
|
|
|
k = 0.4554 0.1427 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6378 -15.1422 -11.0829 -8.3583 -0.7072 3.4938 4.2168 4.5117
|
|
|
|
k =-0.5498-0.2963 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6654 -17.8502 -10.9326 -6.8888 -2.8433 3.3228 6.7574 6.8479
|
|
|
|
k =-0.5470-0.1921 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1209 -17.1211 -11.4171 -7.0029 -2.5425 4.0528 5.7233 7.0953
|
|
|
|
k =-0.5442-0.0879 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5540 -15.9099 -12.5811 -7.2003 -1.9204 5.0498 5.9015 5.9400
|
|
|
|
k =-0.5415 0.0163 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6998 -14.9332 -13.5933 -7.2844 -1.5780 4.8430 5.5872 6.1843
|
|
|
|
k =-0.5387 0.1206 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5387 -15.8522 -12.6660 -7.1885 -1.8886 5.0657 5.7678 5.9081
|
|
|
|
k =-0.5360 0.2248 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.0888 -17.0751 -11.5160 -6.9812 -2.4971 3.8821 5.7576 7.1309
|
|
|
|
k =-0.5663-0.9216 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.6128 -17.8237 -11.0353 -6.8632 -2.7958 3.1544 6.8110 6.9014
|
|
|
|
the Fermi energy is -4.4606 ev
|
|
|
|
! total energy = -22.85238994 Ry
|
|
Harris-Foulkes estimate = -22.85238994 Ry
|
|
estimated scf accuracy < 1.0E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.97405416 Ry
|
|
hartree contribution = -22.94934103 Ry
|
|
xc contribution = -6.96697134 Ry
|
|
ewald contribution = -39.90989744 Ry
|
|
smearing contrib. (-TS) = -0.00023429 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00359577 -0.00048855 0.00000000
|
|
atom 2 type 1 force = -0.00359577 0.00048855 0.00000000
|
|
|
|
Total force = 0.005132 Total SCF correction = 0.000002
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 1.27
|
|
0.00001192 -0.00002031 0.00000000 1.75 -2.99 0.00
|
|
-0.00002031 0.00001407 0.00000000 -2.99 2.07 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
enthalpy old = -22.8522876572 Ry
|
|
enthalpy new = -22.8523899385 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0084343515 bohr
|
|
new conv_thr = 0.0000000001 Ry
|
|
|
|
new unit-cell volume = 558.16079 a.u.^3 ( 82.71089 Ang^3 )
|
|
density = 0.48226 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.442433204 -0.068674032 0.000000000
|
|
-1.161040686 2.149153653 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040390405 -0.020188548 0.000000000
|
|
C 0.000341993 1.389654118 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000388
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000387
|
|
|
|
negative rho (up, down): 3.602E-04 0.000E+00
|
|
extrapolated charge 8.00703, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 307.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 13.0
|
|
|
|
negative rho (up, down): 3.568E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 311.7 secs
|
|
|
|
total energy = -22.85239662 Ry
|
|
Harris-Foulkes estimate = -22.90076596 Ry
|
|
estimated scf accuracy < 0.00001404 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.75E-07, avg # of iterations = 14.7
|
|
|
|
negative rho (up, down): 3.589E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 316.6 secs
|
|
|
|
total energy = -22.85242478 Ry
|
|
Harris-Foulkes estimate = -22.85243122 Ry
|
|
estimated scf accuracy < 0.00001310 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.64E-07, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 3.606E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 318.3 secs
|
|
|
|
total energy = -22.85242251 Ry
|
|
Harris-Foulkes estimate = -22.85242538 Ry
|
|
estimated scf accuracy < 0.00000392 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 4.90E-08, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 3.607E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 320.5 secs
|
|
|
|
total energy = -22.85242394 Ry
|
|
Harris-Foulkes estimate = -22.85242396 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.21E-10, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 323.3 secs
|
|
|
|
total energy = -22.85242407 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.13E-10, avg # of iterations = 4.1
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 325.8 secs
|
|
|
|
total energy = -22.85242407 Ry
|
|
Harris-Foulkes estimate = -22.85242409 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.13E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 327.7 secs
|
|
|
|
total energy = -22.85242408 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 3.1E-10 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-12, avg # of iterations = 5.1
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 330.6 secs
|
|
|
|
total energy = -22.85242408 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-12, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 332.2 secs
|
|
|
|
total energy = -22.85242408 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 2.2E-10 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-12, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 334.5 secs
|
|
|
|
total energy = -22.85242408 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 1.5E-10 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-12, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 3.616E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 336.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.0297 -12.3042 -7.5309 -7.5092 -1.2060 -0.2626 -0.0660 1.6053
|
|
|
|
k = 0.0029 0.1042 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8641 -12.1032 -8.1645 -7.8682 -0.9801 -0.0332 0.1654 1.8329
|
|
|
|
k = 0.0059 0.2084 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3691 -11.5054 -9.7925 -8.6825 -0.3024 0.6532 0.8598 2.5127
|
|
|
|
k = 0.0088 0.3125 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5502 -11.8914 -10.5297 -9.5843 0.8247 1.7769 2.0165 2.9295
|
|
|
|
k = 0.0117 0.4167 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4184 -14.1055 -10.3349 -9.2257 0.5227 2.3894 3.4128 3.5005
|
|
|
|
k = 0.0146 0.5209 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.9988 -16.2296 -10.8187 -7.7561 -1.6826 3.2849 4.4276 5.4343
|
|
|
|
k =-0.0176-0.6251 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6365 -17.8348 -10.9847 -6.8746 -2.8260 3.2175 6.7785 6.8685
|
|
|
|
k = 0.0917 0.0495 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8642 -12.1033 -8.1731 -7.8595 -0.9803 -0.0333 0.1653 1.8328
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5340 -11.7038 -9.1942 -8.5568 -0.5283 0.4246 0.6281 2.2868
|
|
|
|
k = 0.0975 0.2579 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8773 -10.9160 -10.8914 -9.5834 0.3751 1.3363 1.5541 3.1836
|
|
|
|
k = 0.1005 0.3621 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9021 -12.9699 -10.4873 -9.7698 1.5723 1.7251 2.7259 2.9418
|
|
|
|
k = 0.1034 0.4662 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6250 -15.1099 -11.1329 -8.3490 -0.6939 3.4980 4.1223 4.5167
|
|
|
|
k = 0.1063 0.5704 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1025 -17.0957 -11.4669 -6.9908 -2.5269 3.9472 5.7343 6.6911
|
|
|
|
k = 0.0741-0.5755 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1012 -17.0972 -11.4666 -6.9907 -2.5268 3.9461 5.7361 6.6921
|
|
|
|
k = 0.0770-0.4714 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6239 -15.1114 -11.1327 -8.3487 -0.6930 3.4988 4.1195 4.5176
|
|
|
|
k = 0.0800-0.3672 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9011 -12.9702 -10.4878 -9.7695 1.5738 1.7259 2.7267 2.9426
|
|
|
|
k = 0.0829-0.2630 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8766 -10.9156 -10.8870 -9.5881 0.3757 1.3369 1.5547 3.1844
|
|
|
|
k = 0.0858-0.1588 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5336 -11.7036 -9.1784 -8.5727 -0.5279 0.4249 0.6285 2.2871
|
|
|
|
k = 0.0887-0.0547 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8640 -12.1032 -8.1545 -7.8776 -0.9801 -0.0332 0.1654 1.8329
|
|
|
|
k = 0.1833 0.0990 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3695 -11.5057 -9.8007 -8.6734 -0.3030 0.6527 0.8592 2.5122
|
|
|
|
k = 0.1863 0.2032 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8776 -10.9162 -10.8974 -9.5764 0.3747 1.3359 1.5537 3.1833
|
|
|
|
k = 0.1892 0.3074 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.0646 -12.2030 -10.9783 -9.9540 1.5021 2.0522 2.4679 2.7116
|
|
|
|
k = 0.1921 0.4116 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9438 -13.9365 -12.0488 -8.6657 0.0564 3.0699 4.0254 4.3304
|
|
|
|
k = 0.1951 0.5157 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5443 -15.8795 -12.6222 -7.1935 -1.9134 5.0516 5.8356 5.8983
|
|
|
|
k = 0.1980 0.6199 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2202 -17.4075 -12.8060 -6.2644 -3.0225 5.7437 7.3360 7.4666
|
|
|
|
k = 0.1658-0.5260 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5418 -15.8820 -12.6222 -7.1932 -1.9120 5.0540 5.8319 5.9000
|
|
|
|
k = 0.1687-0.4218 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9416 -13.9366 -12.0513 -8.6652 0.0593 3.0721 4.0271 4.3327
|
|
|
|
k = 0.1716-0.3177 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0630 -12.1941 -10.9893 -9.9536 1.5037 2.0568 2.4693 2.7130
|
|
|
|
k = 0.1745-0.2135 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8765 -10.9157 -10.8825 -9.5929 0.3757 1.3369 1.5547 3.1843
|
|
|
|
k = 0.1775-0.1093 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.3690 -11.5055 -9.7849 -8.6902 -0.3024 0.6532 0.8598 2.5126
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5340 -11.7039 -9.1850 -8.5660 -0.5283 0.4246 0.6282 2.2868
|
|
|
|
k = 0.2750 0.1486 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5511 -11.8986 -10.5305 -9.5751 0.8235 1.7757 2.0152 2.9256
|
|
|
|
k = 0.2779 0.2527 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.9029 -12.9767 -10.4783 -9.7704 1.5687 1.7240 2.7250 2.9407
|
|
|
|
k = 0.2809 0.3569 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9443 -13.9419 -12.0422 -8.6661 0.0544 3.0692 4.0249 4.3298
|
|
|
|
k = 0.2838 0.4611 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.6983 -14.9377 -13.5849 -7.2838 -1.5891 4.8361 5.5813 6.1772
|
|
|
|
k = 0.2867 0.5653 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2369 -16.3996 -14.2925 -5.8531 -3.1478 6.2719 6.9468 7.9683
|
|
|
|
k = 0.2896 0.6694 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2333 -16.4022 -14.2938 -5.8535 -3.1459 6.2708 6.9517 7.9675
|
|
|
|
k = 0.2574-0.4765 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6948 -14.9339 -13.5928 -7.2837 -1.5850 4.8400 5.5827 6.1809
|
|
|
|
k = 0.2604-0.3723 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9414 -13.9331 -12.0549 -8.6655 0.0604 3.0722 4.0272 4.3326
|
|
|
|
k = 0.2633-0.2681 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.9009 -12.9655 -10.4930 -9.7698 1.5756 1.7260 2.7270 2.9427
|
|
|
|
k = 0.2662-0.1640 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.5499 -11.8855 -10.5300 -9.5904 0.8248 1.7768 2.0165 2.9314
|
|
|
|
k = 0.2691-0.0598 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8770 -10.9161 -10.8833 -9.5921 0.3751 1.3362 1.5541 3.1837
|
|
|
|
k = 0.2721 0.0444 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8774 -10.9163 -10.8939 -9.5803 0.3747 1.3359 1.5537 3.1833
|
|
|
|
k = 0.3667 0.1981 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4201 -14.1115 -10.3254 -9.2270 0.5179 2.3875 3.4109 3.5139
|
|
|
|
k = 0.3696 0.3023 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6266 -15.1158 -11.1236 -8.3501 -0.6984 3.4966 4.1360 4.5149
|
|
|
|
k = 0.3725 0.4064 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5456 -15.8849 -12.6143 -7.1942 -1.9168 5.0502 5.8508 5.8979
|
|
|
|
k = 0.3755 0.5106 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2378 -16.4036 -14.2872 -5.8535 -3.1493 6.2733 6.9460 7.9848
|
|
|
|
k = 0.3784 0.6148 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-16.9800 -16.9766 -15.2934 -4.4669 -4.4623 5.9330 8.5660 8.5706
|
|
|
|
k = 0.3813 0.7190 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2335 -16.3985 -14.2975 -5.8551 -3.1430 6.2702 6.9521 7.9629
|
|
|
|
k = 0.3491-0.4270 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5414 -15.8784 -12.6269 -7.1947 -1.9089 5.0543 5.8278 6.4181
|
|
|
|
k = 0.3520-0.3228 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6234 -15.1075 -11.1381 -8.3500 -0.6899 3.4991 4.1168 4.5179
|
|
|
|
k = 0.3550-0.2186 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.4179 -14.1012 -10.3409 -9.2267 0.5260 2.3895 3.4131 3.5008
|
|
|
|
k = 0.3579-0.1144 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.9017 -12.9645 -10.4939 -9.7704 1.5753 1.7252 2.7261 2.9420
|
|
|
|
k = 0.3608-0.0103 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0643 -12.1968 -10.9856 -9.9546 1.5021 2.0549 2.4678 2.7115
|
|
|
|
k = 0.3637 0.0939 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.9027 -12.9759 -10.4797 -9.7707 1.5699 1.7240 2.7249 2.9407
|
|
|
|
k = 0.4583 0.2476 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-20.0014 -16.2342 -10.8091 -7.7576 -1.6877 3.2994 4.4246 5.4314
|
|
|
|
k = 0.4613 0.3518 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1051 -17.1001 -11.4576 -6.9920 -2.5320 3.9624 5.7313 7.1038
|
|
|
|
k = 0.4642 0.4560 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2239 -17.4103 -12.7983 -6.2655 -3.0263 5.7603 7.3323 7.4639
|
|
|
|
k = 0.4671 0.5601 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2373 -16.4031 -14.2884 -5.8549 -3.1473 6.2722 6.9462 7.9844
|
|
|
|
k = 0.4701 0.6643 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2366 -16.3954 -14.2975 -5.8561 -3.1428 6.2702 6.9474 7.9638
|
|
|
|
k = 0.4730 0.7685 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.2218 -17.4014 -12.8108 -6.2681 -3.0165 5.7396 7.3354 7.4707
|
|
|
|
k = 0.4408-0.3775 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1008 -17.0930 -11.4718 -6.9936 -2.5211 3.9437 5.7363 7.1086
|
|
|
|
k = 0.4437-0.2733 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.9981 -16.2260 -10.8242 -7.7583 -1.6780 3.2827 4.4279 5.4345
|
|
|
|
k = 0.4466-0.1691 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6244 -15.1061 -11.1389 -8.3506 -0.6897 3.4980 4.1185 4.5168
|
|
|
|
k = 0.4495-0.0649 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9431 -13.9314 -12.0553 -8.6667 0.0598 3.0701 4.0254 4.3306
|
|
|
|
k = 0.4525 0.0393 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9438 -13.9402 -12.0452 -8.6667 0.0567 3.0693 4.0247 4.3298
|
|
|
|
k = 0.4554 0.1434 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6264 -15.1159 -11.1242 -8.3503 -0.6973 3.4964 4.1347 4.5149
|
|
|
|
k =-0.5500-0.2971 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6407 -17.8378 -10.9750 -6.8760 -2.8315 3.2325 6.7743 6.8629
|
|
|
|
k =-0.5471-0.1930 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1049 -17.1004 -11.4577 -6.9924 -2.5315 3.9618 5.7315 7.1040
|
|
|
|
k =-0.5441-0.0888 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5452 -15.8848 -12.6151 -7.1949 -1.9151 5.0501 5.8493 5.8974
|
|
|
|
k =-0.5412 0.0154 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6977 -14.9336 -13.5902 -7.2852 -1.5859 4.8364 5.5806 6.1774
|
|
|
|
k =-0.5383 0.1196 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5435 -15.8758 -12.6276 -7.1958 -1.9086 5.0520 5.8306 5.8982
|
|
|
|
k =-0.5354 0.2238 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1019 -17.0917 -11.4722 -6.9940 -2.5208 3.9443 5.7348 7.1072
|
|
|
|
k =-0.5676-0.9222 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.6377 -17.8286 -10.9897 -6.8785 -2.8194 3.2158 6.7778 6.8702
|
|
|
|
the Fermi energy is -4.4645 ev
|
|
|
|
! total energy = -22.85242408 Ry
|
|
Harris-Foulkes estimate = -22.85242408 Ry
|
|
estimated scf accuracy < 9.3E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.93679848 Ry
|
|
hartree contribution = -22.93164196 Ry
|
|
xc contribution = -6.96506572 Ry
|
|
ewald contribution = -39.89228040 Ry
|
|
smearing contrib. (-TS) = -0.00023447 Ry
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00079114 0.00008141 0.00000000
|
|
atom 2 type 1 force = -0.00079114 -0.00008141 0.00000000
|
|
|
|
Total force = 0.001125 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.49
|
|
0.00000421 -0.00000197 0.00000000 0.62 -0.29 0.00
|
|
-0.00000197 0.00000587 0.00000000 -0.29 0.86 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
enthalpy old = -22.8523899385 Ry
|
|
enthalpy new = -22.8524240768 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0017692620 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 558.46579 a.u.^3 ( 82.75609 Ang^3 )
|
|
density = 0.48200 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.443014249 -0.069191252 0.000000000
|
|
-1.161782409 2.150065567 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040179553 -0.020179171 0.000000000
|
|
C -0.000179347 1.390083827 0.000000000
|
|
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
Check: negative starting charge= -0.000387
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000387
|
|
|
|
negative rho (up, down): 3.613E-04 0.000E+00
|
|
extrapolated charge 8.00437, renormalised to 8.00000
|
|
|
|
total cpu time spent up to now is 337.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 7.4
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.15E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.584E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 342.6 secs
|
|
|
|
total energy = -22.85241577 Ry
|
|
Harris-Foulkes estimate = -22.88244810 Ry
|
|
estimated scf accuracy < 0.00000548 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.85E-08, avg # of iterations = 9.4
|
|
|
|
negative rho (up, down): 3.596E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 346.4 secs
|
|
|
|
total energy = -22.85242599 Ry
|
|
Harris-Foulkes estimate = -22.85242902 Ry
|
|
estimated scf accuracy < 0.00000534 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.67E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 3.599E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 348.1 secs
|
|
|
|
total energy = -22.85242560 Ry
|
|
Harris-Foulkes estimate = -22.85242622 Ry
|
|
estimated scf accuracy < 0.00000160 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-08, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 3.601E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 349.8 secs
|
|
|
|
total energy = -22.85242569 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 0.00000042 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.26E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.601E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 351.8 secs
|
|
|
|
total energy = -22.85242584 Ry
|
|
Harris-Foulkes estimate = -22.85242582 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-09, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 3.606E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 353.6 secs
|
|
|
|
total energy = -22.85242578 Ry
|
|
Harris-Foulkes estimate = -22.85242585 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 355.4 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242580 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 3.9
|
|
|
|
negative rho (up, down): 3.611E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 357.8 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.611E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 359.3 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 9.3E-09 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 360.9 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 8.9E-09 Ry
|
|
|
|
iteration # 11 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.611E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 362.5 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 6.6E-09 Ry
|
|
|
|
iteration # 12 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.618E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 364.0 secs
|
|
|
|
total energy = -22.85242584 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 13 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 4.2
|
|
|
|
negative rho (up, down): 3.610E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 366.2 secs
|
|
|
|
total energy = -22.85242580 Ry
|
|
Harris-Foulkes estimate = -22.85242585 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 14 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-11, avg # of iterations = 4.8
|
|
|
|
negative rho (up, down): 3.608E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 368.5 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
|
|
iteration # 15 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.25E-11, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.608E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 370.1 secs
|
|
|
|
total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 6.4E-10 Ry
|
|
|
|
iteration # 16 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.95E-12, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 3.608E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 372.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-24.0255 -12.3010 -7.5262 -7.5194 -1.2057 -0.2623 -0.0654 1.6057
|
|
|
|
k = 0.0029 0.1041 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8600 -12.1001 -8.1673 -7.8704 -0.9800 -0.0331 0.1657 1.8331
|
|
|
|
k = 0.0059 0.2083 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3653 -11.5027 -9.7950 -8.6836 -0.3027 0.6529 0.8596 2.5125
|
|
|
|
k = 0.0088 0.3124 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5468 -11.8930 -10.5278 -9.5847 0.8238 1.7758 2.0157 2.9215
|
|
|
|
k = 0.0118 0.4166 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4157 -14.1061 -10.3347 -9.2248 0.5166 2.3874 3.4107 3.4902
|
|
|
|
k = 0.0147 0.5207 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.9969 -16.2289 -10.8181 -7.7564 -1.6867 3.2759 4.4245 5.4309
|
|
|
|
k =-0.0177-0.6249 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6367 -17.8320 -10.9840 -6.8757 -2.8290 3.2084 6.7741 6.8640
|
|
|
|
k = 0.0917 0.0495 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-23.8600 -12.1001 -8.1689 -7.8688 -0.9800 -0.0331 0.1658 1.8331
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-23.5299 -11.7008 -9.1918 -8.5634 -0.5282 0.4247 0.6284 2.2870
|
|
|
|
k = 0.0976 0.2578 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8733 -10.9135 -10.8927 -9.5848 0.3748 1.3360 1.5540 3.1834
|
|
|
|
k = 0.1005 0.3620 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.8986 -12.9717 -10.4867 -9.7681 1.5657 1.7242 2.7249 2.9410
|
|
|
|
k = 0.1035 0.4661 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6221 -15.1108 -11.1318 -8.3484 -0.6990 3.4961 4.1126 4.5145
|
|
|
|
k = 0.1064 0.5702 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1007 -17.0951 -11.4658 -6.9915 -2.5304 3.9376 5.7318 6.6876
|
|
|
|
k = 0.0740-0.5753 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1008 -17.0950 -11.4660 -6.9919 -2.5300 3.9372 5.7315 6.6871
|
|
|
|
k = 0.0769-0.4712 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6223 -15.1105 -11.1326 -8.3488 -0.6980 3.4955 4.1120 4.5141
|
|
|
|
k = 0.0799-0.3671 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.8986 -12.9706 -10.4882 -9.7685 1.5666 1.7239 2.7245 2.9407
|
|
|
|
k = 0.0828-0.2629 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8734 -10.9137 -10.8897 -9.5880 0.3746 1.3358 1.5537 3.1833
|
|
|
|
k = 0.0858-0.1588 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5299 -11.7010 -9.1855 -8.5696 -0.5283 0.4246 0.6283 2.2868
|
|
|
|
k = 0.0887-0.0546 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-23.8600 -12.1002 -8.1630 -7.8739 -0.9800 -0.0331 0.1657 1.8330
|
|
|
|
k = 0.1833 0.0991 0.0000 ( 2456 PWs) bands (ev):
|
|
|
|
-23.3653 -11.5028 -9.7965 -8.6820 -0.3028 0.6528 0.8595 2.5124
|
|
|
|
k = 0.1863 0.2032 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-22.8734 -10.9135 -10.8938 -9.5835 0.3748 1.3359 1.5539 3.1833
|
|
|
|
k = 0.1892 0.3073 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-22.0606 -12.2022 -10.9811 -9.9518 1.5018 2.0463 2.4675 2.7113
|
|
|
|
k = 0.1922 0.4115 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9401 -13.9383 -12.0477 -8.6644 0.0512 3.0690 4.0243 4.3296
|
|
|
|
k = 0.1951 0.5156 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5413 -15.8808 -12.6205 -7.1935 -1.9177 5.0498 5.8248 5.8958
|
|
|
|
k = 0.1981 0.6198 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2204 -17.4051 -12.8047 -6.2659 -3.0256 5.7339 7.1001 7.3306
|
|
|
|
k = 0.1656-0.5258 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5416 -15.8799 -12.6215 -7.1944 -1.9160 5.0494 5.8248 5.8949
|
|
|
|
k = 0.1686-0.4217 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9402 -13.9363 -12.0506 -8.6654 0.0530 3.0684 4.0236 4.3290
|
|
|
|
k = 0.1715-0.3175 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0607 -12.1975 -10.9865 -9.9526 1.5014 2.0480 2.4671 2.7107
|
|
|
|
k = 0.1745-0.2134 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8735 -10.9139 -10.8888 -9.5888 0.3745 1.3356 1.5537 3.1829
|
|
|
|
k = 0.1774-0.1092 0.0000 ( 2438 PWs) bands (ev):
|
|
|
|
-23.3654 -11.5030 -9.7924 -8.6859 -0.3029 0.6526 0.8595 2.5122
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2452 PWs) bands (ev):
|
|
|
|
-23.5300 -11.7011 -9.1867 -8.5684 -0.5284 0.4245 0.6281 2.2868
|
|
|
|
k = 0.2750 0.1486 0.0000 ( 2457 PWs) bands (ev):
|
|
|
|
-22.5470 -11.8943 -10.5279 -9.5830 0.8236 1.7756 2.0155 2.9210
|
|
|
|
k = 0.2779 0.2527 0.0000 ( 2455 PWs) bands (ev):
|
|
|
|
-21.8987 -12.9729 -10.4851 -9.7682 1.5650 1.7240 2.7246 2.9408
|
|
|
|
k = 0.2809 0.3569 0.0000 ( 2454 PWs) bands (ev):
|
|
|
|
-20.9402 -13.9393 -12.0466 -8.6645 0.0508 3.0689 4.0242 4.3295
|
|
|
|
k = 0.2838 0.4610 0.0000 ( 2461 PWs) bands (ev):
|
|
|
|
-19.6946 -14.9381 -13.5852 -7.2833 -1.5927 4.8353 5.5792 6.1764
|
|
|
|
k = 0.2868 0.5652 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2341 -16.4011 -14.2903 -5.8541 -3.1510 6.2678 6.9454 7.9586
|
|
|
|
k = 0.2897 0.6693 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2347 -16.3997 -14.2914 -5.8557 -3.1492 6.2669 6.9441 7.9583
|
|
|
|
k = 0.2573-0.4763 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6949 -14.9344 -13.5890 -7.2850 -1.5903 4.8343 5.5779 6.1754
|
|
|
|
k = 0.2602-0.3721 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9403 -13.9359 -12.0504 -8.6658 0.0529 3.0682 4.0234 4.3287
|
|
|
|
k = 0.2632-0.2680 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8989 -12.9699 -10.4883 -9.7691 1.5664 1.7234 2.7245 2.9402
|
|
|
|
k = 0.2661-0.1639 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-22.5470 -11.8913 -10.5284 -9.5854 0.8233 1.7751 2.0151 2.9210
|
|
|
|
k = 0.2691-0.0597 0.0000 ( 2443 PWs) bands (ev):
|
|
|
|
-22.8736 -10.9140 -10.8889 -9.5886 0.3744 1.3355 1.5535 3.1829
|
|
|
|
k = 0.2720 0.0444 0.0000 ( 2453 PWs) bands (ev):
|
|
|
|
-22.8735 -10.9138 -10.8909 -9.5866 0.3745 1.3356 1.5537 3.1831
|
|
|
|
k = 0.3666 0.1981 0.0000 ( 2470 PWs) bands (ev):
|
|
|
|
-21.4160 -14.1071 -10.3330 -9.2250 0.5158 2.3871 3.4104 3.4897
|
|
|
|
k = 0.3696 0.3022 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-20.6224 -15.1119 -11.1301 -8.3486 -0.6998 3.4958 4.1150 4.5142
|
|
|
|
k = 0.3725 0.4064 0.0000 ( 2469 PWs) bands (ev):
|
|
|
|
-19.5415 -15.8817 -12.6191 -7.1936 -1.9183 5.0501 5.8286 5.8955
|
|
|
|
k = 0.3755 0.5105 0.0000 ( 2467 PWs) bands (ev):
|
|
|
|
-18.2343 -16.4019 -14.2894 -5.8542 -3.1513 6.2680 6.9453 7.9623
|
|
|
|
k = 0.3784 0.6147 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-16.9806 -16.9761 -15.2897 -4.4691 -4.4648 5.9294 8.5575 8.5633
|
|
|
|
k = 0.3814 0.7188 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2353 -16.3983 -14.2921 -5.8572 -3.1474 6.2670 6.9440 7.9623
|
|
|
|
k = 0.3489-0.4268 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5418 -15.8793 -12.6217 -7.1961 -1.9151 5.0484 5.8275 6.4119
|
|
|
|
k = 0.3519-0.3226 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6226 -15.1099 -11.1328 -8.3505 -0.6976 3.4954 4.1172 4.5137
|
|
|
|
k = 0.3548-0.2185 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-21.4161 -14.1052 -10.3353 -9.2262 0.5171 2.3866 3.4100 3.4911
|
|
|
|
k = 0.3578-0.1143 0.0000 ( 2441 PWs) bands (ev):
|
|
|
|
-21.8990 -12.9697 -10.4885 -9.7692 1.5663 1.7233 2.7243 2.9401
|
|
|
|
k = 0.3607-0.0102 0.0000 ( 2460 PWs) bands (ev):
|
|
|
|
-22.0610 -12.1980 -10.9859 -9.9528 1.5011 2.0477 2.4668 2.7106
|
|
|
|
k = 0.3637 0.0940 0.0000 ( 2463 PWs) bands (ev):
|
|
|
|
-21.8989 -12.9717 -10.4867 -9.7687 1.5659 1.7235 2.7242 2.9404
|
|
|
|
k = 0.4583 0.2476 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.9974 -16.2297 -10.8164 -7.7567 -1.6876 3.2785 4.4240 5.4305
|
|
|
|
k = 0.4612 0.3518 0.0000 ( 2483 PWs) bands (ev):
|
|
|
|
-19.1011 -17.0959 -11.4642 -6.9917 -2.5314 3.9402 5.7308 7.1032
|
|
|
|
k = 0.4642 0.4559 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-18.2211 -17.4056 -12.8033 -6.2660 -3.0263 5.7368 7.3304 7.4629
|
|
|
|
k = 0.4671 0.5601 0.0000 ( 2476 PWs) bands (ev):
|
|
|
|
-18.2354 -16.3999 -14.2904 -5.8560 -3.1494 6.2671 6.9431 7.9623
|
|
|
|
k = 0.4701 0.6642 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-18.2358 -16.3978 -14.2921 -5.8574 -3.1473 6.2670 6.9432 7.9628
|
|
|
|
k = 0.4730 0.7684 0.0000 ( 2459 PWs) bands (ev):
|
|
|
|
-18.2236 -17.4011 -12.8051 -6.2697 -3.0223 5.7385 7.3278 7.4631
|
|
|
|
k = 0.4406-0.3772 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1018 -17.0934 -11.4661 -6.9950 -2.5276 3.9427 5.7298 7.1021
|
|
|
|
k = 0.4435-0.2731 0.0000 ( 2458 PWs) bands (ev):
|
|
|
|
-19.9976 -16.2280 -10.8182 -7.7591 -1.6853 3.2813 4.4233 5.4296
|
|
|
|
k = 0.4465-0.1689 0.0000 ( 2462 PWs) bands (ev):
|
|
|
|
-20.6228 -15.1097 -11.1329 -8.3506 -0.6976 3.4955 4.1174 4.5132
|
|
|
|
k = 0.4494-0.0648 0.0000 ( 2449 PWs) bands (ev):
|
|
|
|
-20.9406 -13.9356 -12.0505 -8.6660 0.0528 3.0678 4.0230 4.3284
|
|
|
|
k = 0.4524 0.0393 0.0000 ( 2472 PWs) bands (ev):
|
|
|
|
-20.9406 -13.9370 -12.0495 -8.6656 0.0525 3.0680 4.0232 4.3286
|
|
|
|
k = 0.4553 0.1435 0.0000 ( 2475 PWs) bands (ev):
|
|
|
|
-20.6227 -15.1113 -11.1311 -8.3491 -0.6987 3.4951 4.1148 4.5136
|
|
|
|
k =-0.5499-0.2972 0.0000 ( 2494 PWs) bands (ev):
|
|
|
|
-18.6374 -17.8325 -10.9822 -6.8759 -2.8300 3.2110 6.7739 6.8624
|
|
|
|
k =-0.5470-0.1930 0.0000 ( 2495 PWs) bands (ev):
|
|
|
|
-19.1015 -17.0956 -11.4644 -6.9922 -2.5309 3.9400 5.7302 7.1027
|
|
|
|
k =-0.5440-0.0889 0.0000 ( 2481 PWs) bands (ev):
|
|
|
|
-19.5422 -15.8804 -12.6202 -7.1947 -1.9166 5.0489 5.8283 5.8942
|
|
|
|
k =-0.5411 0.0153 0.0000 ( 2474 PWs) bands (ev):
|
|
|
|
-19.6954 -14.9343 -13.5885 -7.2853 -1.5904 4.8337 5.5775 6.1748
|
|
|
|
k =-0.5381 0.1194 0.0000 ( 2464 PWs) bands (ev):
|
|
|
|
-19.5422 -15.8789 -12.6218 -7.1963 -1.9150 5.0484 5.8291 5.8940
|
|
|
|
k =-0.5352 0.2236 0.0000 ( 2448 PWs) bands (ev):
|
|
|
|
-19.1019 -17.0931 -11.4661 -6.9951 -2.5275 3.9428 5.7295 7.1018
|
|
|
|
k =-0.5676-0.9220 0.0000 ( 2430 PWs) bands (ev):
|
|
|
|
-18.6397 -17.8279 -10.9835 -6.8798 -2.8261 3.2144 6.7711 6.8634
|
|
|
|
the Fermi energy is -4.4669 ev
|
|
|
|
! total energy = -22.85242581 Ry
|
|
Harris-Foulkes estimate = -22.85242581 Ry
|
|
estimated scf accuracy < 5.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.91368463 Ry
|
|
hartree contribution = -22.92060856 Ry
|
|
xc contribution = -6.96388284 Ry
|
|
ewald contribution = -39.88138457 Ry
|
|
smearing contrib. (-TS) = -0.00023446 Ry
|
|
|
|
convergence has been achieved in 16 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00006028 0.00006746 0.00000000
|
|
atom 2 type 1 force = -0.00006028 -0.00006746 0.00000000
|
|
|
|
Total force = 0.000128 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 0.01
|
|
-0.00000029 0.00000010 0.00000000 -0.04 0.01 0.00
|
|
0.00000010 0.00000045 0.00000000 0.01 0.07 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
bfgs converged in 9 scf cycles and 8 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -22.8524258087 Ry
|
|
Begin final coordinates
|
|
new unit-cell volume = 558.46579 a.u.^3 ( 82.75609 Ang^3 )
|
|
density = 0.48200 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
2.443014249 -0.069191252 0.000000000
|
|
-1.161782409 2.150065567 0.000000000
|
|
0.000000000 0.000000000 16.000000000
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
C -0.040179553 -0.020179171 0.000000000
|
|
C -0.000179347 1.390083827 0.000000000
|
|
End final coordinates
|
|
|
|
|
|
|
|
A final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 52 52 21 4076 4076 951
|
|
Max 54 54 22 4092 4092 964
|
|
Sum 211 211 85 16333 16333 3827
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 5.0000 a.u.
|
|
unit-cell volume = 558.4658 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 36.0000 Ry
|
|
charge density cutoff = 144.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
Effective Screening Medium Method
|
|
=================================
|
|
Boundary Conditions: Vacuum-Slab-Vacuum
|
|
grid points for fit at edges = 4
|
|
|
|
|
|
celldm(1)= 4.999998 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.923326 -0.026151 0.000000 )
|
|
a(2) = ( -0.439090 0.812607 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 6.047126 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.099873 0.594314 -0.000000 )
|
|
b(2) = ( 0.035395 1.249732 -0.000000 )
|
|
b(3) = ( -0.000000 -0.000000 0.165368 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
|
|
MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 721 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01070 C ( 1.00)
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( -0.0151857 -0.0076266 0.0000000 )
|
|
2 C tau( 2) = ( -0.0000678 0.5253758 0.0000000 )
|
|
|
|
number of k points= 74 Methfessel-Paxton smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
|
|
k( 2) = ( 0.0029496 0.1041444 0.0000000), wk = 0.0277778
|
|
k( 3) = ( 0.0058992 0.2082887 0.0000000), wk = 0.0277778
|
|
k( 4) = ( 0.0088488 0.3124331 0.0000000), wk = 0.0277778
|
|
k( 5) = ( 0.0117983 0.4165774 0.0000000), wk = 0.0277778
|
|
k( 6) = ( 0.0147479 0.5207218 0.0000000), wk = 0.0277778
|
|
k( 7) = ( -0.0176975 -0.6248661 0.0000000), wk = 0.0138889
|
|
k( 8) = ( 0.0916561 0.0495261 0.0000000), wk = 0.0277778
|
|
k( 9) = ( 0.0946057 0.1536705 0.0000000), wk = 0.0277778
|
|
k( 10) = ( 0.0975553 0.2578149 0.0000000), wk = 0.0277778
|
|
k( 11) = ( 0.1005049 0.3619592 0.0000000), wk = 0.0277778
|
|
k( 12) = ( 0.1034545 0.4661036 0.0000000), wk = 0.0277778
|
|
k( 13) = ( 0.1064040 0.5702479 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.0739586 -0.5753400 0.0000000), wk = 0.0277778
|
|
k( 15) = ( 0.0769082 -0.4711956 0.0000000), wk = 0.0277778
|
|
k( 16) = ( 0.0798578 -0.3670513 0.0000000), wk = 0.0277778
|
|
k( 17) = ( 0.0828074 -0.2629069 0.0000000), wk = 0.0277778
|
|
k( 18) = ( 0.0857569 -0.1587626 0.0000000), wk = 0.0277778
|
|
k( 19) = ( 0.0887065 -0.0546182 0.0000000), wk = 0.0277778
|
|
k( 20) = ( 0.1833122 0.0990523 0.0000000), wk = 0.0277778
|
|
k( 21) = ( 0.1862618 0.2031966 0.0000000), wk = 0.0277778
|
|
k( 22) = ( 0.1892114 0.3073410 0.0000000), wk = 0.0277778
|
|
k( 23) = ( 0.1921610 0.4114854 0.0000000), wk = 0.0277778
|
|
k( 24) = ( 0.1951106 0.5156297 0.0000000), wk = 0.0277778
|
|
k( 25) = ( 0.1980602 0.6197741 0.0000000), wk = 0.0277778
|
|
k( 26) = ( 0.1656147 -0.5258138 0.0000000), wk = 0.0277778
|
|
k( 27) = ( 0.1685643 -0.4216695 0.0000000), wk = 0.0277778
|
|
k( 28) = ( 0.1715139 -0.3175251 0.0000000), wk = 0.0277778
|
|
k( 29) = ( 0.1744635 -0.2133808 0.0000000), wk = 0.0277778
|
|
k( 30) = ( 0.1774131 -0.1092364 0.0000000), wk = 0.0277778
|
|
k( 31) = ( 0.1803626 -0.0050921 0.0000000), wk = 0.0277778
|
|
k( 32) = ( 0.2749683 0.1485784 0.0000000), wk = 0.0277778
|
|
k( 33) = ( 0.2779179 0.2527228 0.0000000), wk = 0.0277778
|
|
k( 34) = ( 0.2808675 0.3568671 0.0000000), wk = 0.0277778
|
|
k( 35) = ( 0.2838171 0.4610115 0.0000000), wk = 0.0277778
|
|
k( 36) = ( 0.2867667 0.5651559 0.0000000), wk = 0.0277778
|
|
k( 37) = ( 0.2897163 0.6693002 0.0000000), wk = 0.0277778
|
|
k( 38) = ( 0.2572708 -0.4762877 0.0000000), wk = 0.0277778
|
|
k( 39) = ( 0.2602204 -0.3721433 0.0000000), wk = 0.0277778
|
|
k( 40) = ( 0.2631700 -0.2679990 0.0000000), wk = 0.0277778
|
|
k( 41) = ( 0.2661196 -0.1638546 0.0000000), wk = 0.0277778
|
|
k( 42) = ( 0.2690692 -0.0597103 0.0000000), wk = 0.0277778
|
|
k( 43) = ( 0.2720188 0.0444341 0.0000000), wk = 0.0277778
|
|
k( 44) = ( 0.3666245 0.1981046 0.0000000), wk = 0.0277778
|
|
k( 45) = ( 0.3695740 0.3022489 0.0000000), wk = 0.0277778
|
|
k( 46) = ( 0.3725236 0.4063933 0.0000000), wk = 0.0277778
|
|
k( 47) = ( 0.3754732 0.5105377 0.0000000), wk = 0.0277778
|
|
k( 48) = ( 0.3784228 0.6146820 0.0000000), wk = 0.0277778
|
|
k( 49) = ( 0.3813724 0.7188264 0.0000000), wk = 0.0277778
|
|
k( 50) = ( 0.3489269 -0.4267615 0.0000000), wk = 0.0277778
|
|
k( 51) = ( 0.3518765 -0.3226172 0.0000000), wk = 0.0277778
|
|
k( 52) = ( 0.3548261 -0.2184728 0.0000000), wk = 0.0277778
|
|
k( 53) = ( 0.3577757 -0.1143285 0.0000000), wk = 0.0277778
|
|
k( 54) = ( 0.3607253 -0.0101841 0.0000000), wk = 0.0277778
|
|
k( 55) = ( 0.3636749 0.0939602 0.0000000), wk = 0.0277778
|
|
k( 56) = ( 0.4582806 0.2476307 0.0000000), wk = 0.0277778
|
|
k( 57) = ( 0.4612302 0.3517751 0.0000000), wk = 0.0277778
|
|
k( 58) = ( 0.4641797 0.4559194 0.0000000), wk = 0.0277778
|
|
k( 59) = ( 0.4671293 0.5600638 0.0000000), wk = 0.0277778
|
|
k( 60) = ( 0.4700789 0.6642082 0.0000000), wk = 0.0277778
|
|
k( 61) = ( 0.4730285 0.7683525 0.0000000), wk = 0.0277778
|
|
k( 62) = ( 0.4405831 -0.3772354 0.0000000), wk = 0.0277778
|
|
k( 63) = ( 0.4435326 -0.2730910 0.0000000), wk = 0.0277778
|
|
k( 64) = ( 0.4464822 -0.1689467 0.0000000), wk = 0.0277778
|
|
k( 65) = ( 0.4494318 -0.0648023 0.0000000), wk = 0.0277778
|
|
k( 66) = ( 0.4523814 0.0393420 0.0000000), wk = 0.0277778
|
|
k( 67) = ( 0.4553310 0.1434864 0.0000000), wk = 0.0277778
|
|
k( 68) = ( -0.5499367 -0.2971569 0.0000000), wk = 0.0138889
|
|
k( 69) = ( -0.5469871 -0.1930125 0.0000000), wk = 0.0277778
|
|
k( 70) = ( -0.5440375 -0.0888682 0.0000000), wk = 0.0277778
|
|
k( 71) = ( -0.5410879 0.0152762 0.0000000), wk = 0.0277778
|
|
k( 72) = ( -0.5381383 0.1194205 0.0000000), wk = 0.0277778
|
|
k( 73) = ( -0.5351888 0.2235649 0.0000000), wk = 0.0277778
|
|
k( 74) = ( -0.5676342 -0.9220230 0.0000000), wk = 0.0138889
|
|
|
|
Dense grid: 16333 G-vectors FFT dimensions: ( 18, 18, 120)
|
|
|
|
Estimated max dynamical RAM per process > 7.61MB
|
|
|
|
Estimated total allocated dynamical RAM > 30.46MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.000135
|
|
|
|
starting charge 7.99993, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 1.355E-04 0.000E+00
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
|
|
total cpu time spent up to now is 374.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 20.0
|
|
|
|
negative rho (up, down): 5.366E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 385.2 secs
|
|
|
|
total energy = -22.81064615 Ry
|
|
Harris-Foulkes estimate = -22.95951827 Ry
|
|
estimated scf accuracy < 0.22994284 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.87E-03, avg # of iterations = 3.2
|
|
|
|
negative rho (up, down): 5.311E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 387.1 secs
|
|
|
|
total energy = -22.84364120 Ry
|
|
Harris-Foulkes estimate = -22.84401242 Ry
|
|
estimated scf accuracy < 0.00233278 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 4 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 3 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.92E-05, avg # of iterations = 19.7
|
|
|
|
negative rho (up, down): 6.123E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 394.4 secs
|
|
|
|
total energy = -22.85030808 Ry
|
|
Harris-Foulkes estimate = -22.85100307 Ry
|
|
estimated scf accuracy < 0.00106604 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.33E-05, avg # of iterations = 16.8
|
|
|
|
negative rho (up, down): 6.462E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 398.6 secs
|
|
|
|
total energy = -22.85052625 Ry
|
|
Harris-Foulkes estimate = -22.85055620 Ry
|
|
estimated scf accuracy < 0.00005107 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 2 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.38E-07, avg # of iterations = 14.0
|
|
|
|
negative rho (up, down): 6.482E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 402.7 secs
|
|
|
|
total energy = -22.85055296 Ry
|
|
Harris-Foulkes estimate = -22.85055539 Ry
|
|
estimated scf accuracy < 0.00000446 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 5.58E-08, avg # of iterations = 5.1
|
|
|
|
negative rho (up, down): 6.489E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 404.9 secs
|
|
|
|
total energy = -22.85055387 Ry
|
|
Harris-Foulkes estimate = -22.85055429 Ry
|
|
estimated scf accuracy < 0.00000054 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 6.74E-09, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 6.488E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 407.3 secs
|
|
|
|
total energy = -22.85055419 Ry
|
|
Harris-Foulkes estimate = -22.85055423 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 8 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.81E-10, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 6.489E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 409.6 secs
|
|
|
|
total energy = -22.85055421 Ry
|
|
Harris-Foulkes estimate = -22.85055422 Ry
|
|
estimated scf accuracy < 4.8E-10 Ry
|
|
|
|
iteration # 9 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.98E-12, avg # of iterations = 5.6
|
|
|
|
negative rho (up, down): 6.489E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 412.6 secs
|
|
|
|
total energy = -22.85055421 Ry
|
|
Harris-Foulkes estimate = -22.85055421 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
iteration # 10 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.98E-12, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 6.489E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 414.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-24.0279 -12.3014 -7.5225 -7.5172 -1.2259 -0.3092 -0.1433 1.5496
|
|
|
|
k = 0.0029 0.1041 0.0000 ( 2079 PWs) bands (ev):
|
|
|
|
-23.8625 -12.1006 -8.1636 -7.8675 -0.9999 -0.0798 0.0877 1.7772
|
|
|
|
k = 0.0059 0.2083 0.0000 ( 2071 PWs) bands (ev):
|
|
|
|
-23.3677 -11.5032 -9.7917 -8.6810 -0.3219 0.6069 0.7812 2.4568
|
|
|
|
k = 0.0088 0.3124 0.0000 ( 2048 PWs) bands (ev):
|
|
|
|
-22.5491 -11.8902 -10.5281 -9.5815 0.8058 1.7327 1.9367 2.9162
|
|
|
|
k = 0.0118 0.4166 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-21.4177 -14.1044 -10.3310 -9.2250 0.5170 2.3717 3.3674 3.4714
|
|
|
|
k = 0.0147 0.5207 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.9985 -16.2282 -10.8143 -7.7566 -1.6865 3.2774 4.4105 5.3916
|
|
|
|
k =-0.0177-0.6249 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-18.6383 -17.8314 -10.9802 -6.8759 -2.8289 3.2097 6.7635 6.8521
|
|
|
|
k = 0.0917 0.0495 0.0000 ( 2079 PWs) bands (ev):
|
|
|
|
-23.8625 -12.1006 -8.1652 -7.8659 -0.9999 -0.0798 0.0877 1.7768
|
|
|
|
k = 0.0946 0.1537 0.0000 ( 2067 PWs) bands (ev):
|
|
|
|
-23.5323 -11.7013 -9.1875 -8.5612 -0.5476 0.3785 0.5501 2.2308
|
|
|
|
k = 0.0976 0.2578 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8757 -10.9139 -10.8893 -9.5822 0.3563 1.2909 1.4751 3.1271
|
|
|
|
k = 0.1005 0.3620 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9007 -12.9695 -10.4837 -9.7684 1.5659 1.7072 2.6820 2.8618
|
|
|
|
k = 0.1035 0.4661 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6239 -15.1098 -11.1286 -8.3486 -0.6987 3.4822 4.1110 4.4759
|
|
|
|
k = 0.1064 0.5702 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1019 -17.0948 -11.4622 -6.9917 -2.5302 3.9392 5.7189 6.6561
|
|
|
|
k = 0.0740-0.5753 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1022 -17.0945 -11.4624 -6.9921 -2.5297 3.9391 5.7186 6.6557
|
|
|
|
k = 0.0769-0.4712 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6241 -15.1092 -11.1292 -8.3490 -0.6978 3.4817 4.1107 4.4783
|
|
|
|
k = 0.0799-0.3671 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9009 -12.9684 -10.4849 -9.7688 1.5669 1.7069 2.6811 2.8611
|
|
|
|
k = 0.0828-0.2629 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8758 -10.9141 -10.8871 -9.5846 0.3562 1.2908 1.4750 3.1276
|
|
|
|
k = 0.0858-0.1588 0.0000 ( 2069 PWs) bands (ev):
|
|
|
|
-23.5324 -11.7015 -9.1834 -8.5656 -0.5478 0.3786 0.5500 2.2305
|
|
|
|
k = 0.0887-0.0546 0.0000 ( 2079 PWs) bands (ev):
|
|
|
|
-23.8625 -12.1007 -8.1614 -7.8698 -1.0000 -0.0798 0.0878 1.7775
|
|
|
|
k = 0.1833 0.0991 0.0000 ( 2071 PWs) bands (ev):
|
|
|
|
-23.3677 -11.5033 -9.7932 -8.6794 -0.3220 0.6068 0.7812 2.4562
|
|
|
|
k = 0.1863 0.2032 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8757 -10.9139 -10.8903 -9.5810 0.3563 1.2909 1.4752 3.1274
|
|
|
|
k = 0.1892 0.3073 0.0000 ( 2057 PWs) bands (ev):
|
|
|
|
-22.0628 -12.1994 -10.9788 -9.9524 1.4845 2.0470 2.4242 2.6317
|
|
|
|
k = 0.1922 0.4115 0.0000 ( 2042 PWs) bands (ev):
|
|
|
|
-20.9419 -13.9369 -12.0455 -8.6647 0.0515 3.0535 3.9855 4.2494
|
|
|
|
k = 0.1951 0.5156 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5427 -15.8802 -12.6180 -7.1938 -1.9173 5.0372 5.8248 5.8689
|
|
|
|
k = 0.1981 0.6198 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-18.2219 -17.4045 -12.8021 -6.2659 -3.0255 5.7364 7.0992 7.3227
|
|
|
|
k = 0.1656-0.5258 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5431 -15.8791 -12.6188 -7.1947 -1.9158 5.0365 5.8244 5.8675
|
|
|
|
k = 0.1686-0.4217 0.0000 ( 2042 PWs) bands (ev):
|
|
|
|
-20.9423 -13.9347 -12.0476 -8.6657 0.0534 3.0529 3.9843 4.2486
|
|
|
|
k = 0.1715-0.3175 0.0000 ( 2057 PWs) bands (ev):
|
|
|
|
-22.0630 -12.1958 -10.9826 -9.9531 1.4840 2.0486 2.4240 2.6314
|
|
|
|
k = 0.1745-0.2134 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8759 -10.9144 -10.8872 -9.5845 0.3560 1.2905 1.4749 3.1272
|
|
|
|
k = 0.1774-0.1092 0.0000 ( 2071 PWs) bands (ev):
|
|
|
|
-23.3678 -11.5035 -9.7908 -8.6821 -0.3220 0.6068 0.7813 2.4570
|
|
|
|
k = 0.1804-0.0051 0.0000 ( 2069 PWs) bands (ev):
|
|
|
|
-23.5324 -11.7015 -9.1846 -8.5644 -0.5478 0.3783 0.5499 2.2309
|
|
|
|
k = 0.2750 0.1486 0.0000 ( 2048 PWs) bands (ev):
|
|
|
|
-22.5493 -11.8915 -10.5283 -9.5799 0.8056 1.7325 1.9364 2.9159
|
|
|
|
k = 0.2779 0.2527 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9009 -12.9707 -10.4821 -9.7685 1.5653 1.7070 2.6814 2.8617
|
|
|
|
k = 0.2809 0.3569 0.0000 ( 2044 PWs) bands (ev):
|
|
|
|
-20.9420 -13.9378 -12.0443 -8.6648 0.0512 3.0534 3.9853 4.2491
|
|
|
|
k = 0.2838 0.4610 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-19.6961 -14.9373 -13.5834 -7.2836 -1.5925 4.8221 5.5552 6.0951
|
|
|
|
k = 0.2868 0.5652 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2351 -16.4012 -14.2886 -5.8543 -3.1509 6.2666 6.9367 7.9609
|
|
|
|
k = 0.2897 0.6693 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2360 -16.3994 -14.2896 -5.8558 -3.1491 6.2655 6.9349 7.9604
|
|
|
|
k = 0.2573-0.4763 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-19.6967 -14.9341 -13.5862 -7.2853 -1.5900 4.8211 5.5539 6.0939
|
|
|
|
k = 0.2602-0.3721 0.0000 ( 2042 PWs) bands (ev):
|
|
|
|
-20.9425 -13.9354 -12.0467 -8.6661 0.0534 3.0526 3.9841 4.2487
|
|
|
|
k = 0.2632-0.2680 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9012 -12.9690 -10.4841 -9.7695 1.5666 1.7064 2.6809 2.8607
|
|
|
|
k = 0.2661-0.1639 0.0000 ( 2048 PWs) bands (ev):
|
|
|
|
-22.5494 -11.8901 -10.5288 -9.5816 0.8053 1.7320 1.9360 2.9164
|
|
|
|
k = 0.2691-0.0597 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8760 -10.9144 -10.8874 -9.5843 0.3558 1.2904 1.4747 3.1278
|
|
|
|
k = 0.2720 0.0444 0.0000 ( 2051 PWs) bands (ev):
|
|
|
|
-22.8759 -10.9143 -10.8883 -9.5832 0.3560 1.2905 1.4750 3.1269
|
|
|
|
k = 0.3666 0.1981 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-21.4180 -14.1054 -10.3294 -9.2252 0.5162 2.3714 3.3702 3.4720
|
|
|
|
k = 0.3696 0.3022 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6242 -15.1108 -11.1270 -8.3488 -0.6995 3.4820 4.1135 4.4740
|
|
|
|
k = 0.3725 0.4064 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5429 -15.8812 -12.6166 -7.1939 -1.9179 5.0372 5.8280 5.8683
|
|
|
|
k = 0.3755 0.5105 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2353 -16.4019 -14.2877 -5.8544 -3.1512 6.2666 6.9364 7.9636
|
|
|
|
k = 0.3784 0.6147 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-16.9814 -16.9771 -15.2874 -4.4692 -4.4649 5.9293 8.5597 8.5638
|
|
|
|
k = 0.3814 0.7188 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2368 -16.3991 -14.2891 -5.8575 -3.1475 6.2656 6.9349 7.9664
|
|
|
|
k = 0.3489-0.4268 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5437 -15.8796 -12.6178 -7.1963 -1.9148 5.0361 5.8299 5.8677
|
|
|
|
k = 0.3519-0.3226 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6247 -15.1098 -11.1281 -8.3505 -0.6973 3.4811 4.1156 4.4734
|
|
|
|
k = 0.3548-0.2185 0.0000 ( 2028 PWs) bands (ev):
|
|
|
|
-21.4183 -14.1046 -10.3304 -9.2264 0.5174 2.3710 3.3682 3.4693
|
|
|
|
k = 0.3578-0.1143 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9013 -12.9688 -10.4842 -9.7696 1.5665 1.7063 2.6807 2.8605
|
|
|
|
k = 0.3607-0.0102 0.0000 ( 2057 PWs) bands (ev):
|
|
|
|
-22.0632 -12.1963 -10.9820 -9.9532 1.4837 2.0483 2.4243 2.6313
|
|
|
|
k = 0.3637 0.0940 0.0000 ( 2038 PWs) bands (ev):
|
|
|
|
-21.9011 -12.9695 -10.4834 -9.7690 1.5662 1.7065 2.6808 2.8614
|
|
|
|
k = 0.4583 0.2476 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.9990 -16.2290 -10.8126 -7.7569 -1.6875 3.2800 4.4099 5.3917
|
|
|
|
k = 0.4612 0.3518 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1024 -17.0956 -11.4606 -6.9919 -2.5311 3.9419 5.7184 6.6577
|
|
|
|
k = 0.4642 0.4559 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-18.2225 -17.4050 -12.8008 -6.2661 -3.0262 5.7393 7.3210 7.4517
|
|
|
|
k = 0.4671 0.5601 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2367 -16.3996 -14.2886 -5.8560 -3.1494 6.2659 6.9343 7.9638
|
|
|
|
k = 0.4701 0.6642 0.0000 ( 2026 PWs) bands (ev):
|
|
|
|
-18.2373 -16.3986 -14.2891 -5.8577 -3.1475 6.2655 6.9339 7.9662
|
|
|
|
k = 0.4730 0.7684 0.0000 ( 2012 PWs) bands (ev):
|
|
|
|
-18.2253 -17.4019 -12.8013 -6.2697 -3.0223 5.7423 7.3198 7.4464
|
|
|
|
k = 0.4406-0.3772 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1036 -17.0942 -11.4612 -6.9952 -2.5276 3.9447 5.7173 6.6545
|
|
|
|
k = 0.4435-0.2731 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.9996 -16.2283 -10.8132 -7.7592 -1.6851 3.2827 4.4086 5.3902
|
|
|
|
k = 0.4465-0.1689 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6248 -15.1095 -11.1282 -8.3506 -0.6973 3.4809 4.1158 4.4731
|
|
|
|
k = 0.4494-0.0648 0.0000 ( 2042 PWs) bands (ev):
|
|
|
|
-20.9428 -13.9351 -12.0468 -8.6663 0.0533 3.0522 3.9838 4.2485
|
|
|
|
k = 0.4524 0.0393 0.0000 ( 2044 PWs) bands (ev):
|
|
|
|
-20.9427 -13.9354 -12.0465 -8.6659 0.0529 3.0524 3.9840 4.2485
|
|
|
|
k = 0.4553 0.1435 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-20.6245 -15.1100 -11.1277 -8.3493 -0.6986 3.4813 4.1134 4.4772
|
|
|
|
k =-0.5499-0.2972 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-18.6390 -17.8320 -10.9785 -6.8761 -2.8299 3.2123 6.7628 6.8511
|
|
|
|
k =-0.5470-0.1930 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1028 -17.0951 -11.4608 -6.9923 -2.5306 3.9419 5.7178 6.6554
|
|
|
|
k =-0.5440-0.0889 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5437 -15.8796 -12.6176 -7.1950 -1.9163 5.0359 5.8275 5.8678
|
|
|
|
k =-0.5411 0.0153 0.0000 ( 2034 PWs) bands (ev):
|
|
|
|
-19.6972 -14.9340 -13.5857 -7.2855 -1.5902 4.8205 5.5536 6.0935
|
|
|
|
k =-0.5381 0.1194 0.0000 ( 2020 PWs) bands (ev):
|
|
|
|
-19.5441 -15.8791 -12.6179 -7.1965 -1.9148 5.0353 5.8303 5.8674
|
|
|
|
k =-0.5352 0.2236 0.0000 ( 2016 PWs) bands (ev):
|
|
|
|
-19.1038 -17.0940 -11.4612 -6.9953 -2.5276 3.9448 5.7171 6.6541
|
|
|
|
k =-0.5676-0.9220 0.0000 ( 2024 PWs) bands (ev):
|
|
|
|
-18.6418 -17.8292 -10.9790 -6.8798 -2.8261 3.2153 6.7611 6.8505
|
|
|
|
the Fermi energy is -4.4670 ev
|
|
|
|
! total energy = -22.85055421 Ry
|
|
Harris-Foulkes estimate = -22.85055421 Ry
|
|
estimated scf accuracy < 9.0E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 46.91681232 Ry
|
|
hartree contribution = -22.92236918 Ry
|
|
xc contribution = -6.96337831 Ry
|
|
ewald contribution = -39.88138457 Ry
|
|
smearing contrib. (-TS) = -0.00023446 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00041192 -0.00015025 0.00000000
|
|
atom 2 type 1 force = -0.00041192 0.00015025 0.00000000
|
|
|
|
Total force = 0.000620 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 1.64
|
|
0.00001602 0.00000084 0.00000000 2.36 0.12 0.00
|
|
0.00000084 0.00001751 0.00000000 0.12 2.58 0.00
|
|
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
|
|
|
|
|
|
Writing output data file graphene_bc1_vc-relax.save
|
|
|
|
init_run : 1.39s CPU 1.68s WALL ( 2 calls)
|
|
electrons : 337.65s CPU 402.35s WALL ( 10 calls)
|
|
update_pot : 1.39s CPU 1.48s WALL ( 8 calls)
|
|
forces : 1.48s CPU 2.29s WALL ( 10 calls)
|
|
stress : 3.90s CPU 6.39s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 1.11s CPU 1.35s WALL ( 2 calls)
|
|
potinit : 0.08s CPU 0.11s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 301.98s CPU 357.53s WALL ( 136 calls)
|
|
sum_band : 34.17s CPU 42.89s WALL ( 136 calls)
|
|
v_of_rho : 0.43s CPU 0.72s WALL ( 145 calls)
|
|
newd : 0.79s CPU 0.91s WALL ( 145 calls)
|
|
mix_rho : 0.22s CPU 0.25s WALL ( 136 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 3.21s CPU 5.80s WALL ( 21756 calls)
|
|
cegterg : 296.73s CPU 350.66s WALL ( 10064 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.13s CPU 0.44s WALL ( 10064 calls)
|
|
addusdens : 0.87s CPU 0.99s WALL ( 136 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 243.45s CPU 300.37s WALL ( 72271 calls)
|
|
s_psi : 5.51s CPU 4.30s WALL ( 72271 calls)
|
|
g_psi : 1.03s CPU 1.17s WALL ( 62059 calls)
|
|
cdiaghg : 12.01s CPU 12.56s WALL ( 71457 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 242.38s CPU 299.04s WALL ( 72271 calls)
|
|
h_psi:calbec : 7.21s CPU 7.52s WALL ( 72271 calls)
|
|
vloc_psi : 229.07s CPU 285.54s WALL ( 72271 calls)
|
|
add_vuspsi : 5.92s CPU 5.66s WALL ( 72271 calls)
|
|
|
|
General routines
|
|
calbec : 9.91s CPU 10.24s WALL ( 86035 calls)
|
|
fft : 0.68s CPU 0.78s WALL ( 931 calls)
|
|
fftw : 242.89s CPU 296.07s WALL ( 716666 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 148 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 69.24s CPU 72.55s WALL ( 717597 calls)
|
|
|
|
PWSCF : 5m46.49s CPU 6m55.16s WALL
|
|
|
|
|
|
This run was terminated on: 23:17:33 21Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|